6-[5-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]-N-[6-[[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-piperidin-1-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-pyrrolidin-1-ylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-(2-chlorophenyl)acetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-phenylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)-2-pyridinyl]-2-(2-chlorophenyl)acetamide;cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide

C240H248Cl2N50O26S11 — CID 157223718

IUPAC6-[5-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]-N-[6-[[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-piperidin-1-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-pyrrolidin-1-ylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-(2-chlorophenyl)acetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-phenylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)-2-pyridinyl]-2-(2-chlorophenyl)acetamide;cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide
SMILESCC(=O)Nc1nc2ccc(-c3cccc(NC(=O)Cc4ccccc4Cl)n3)cc2s1.CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)CN4CCC(O)CC4)c3)cc2s1.CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)CN4CCCC4)c3)cc2s1.CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)CN4CCCCC4)c3)cc2s1.CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)CN4CCOCC4)c3)cc2s1.CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1.CC(=O)Nc1nc2ccc(-c3cncc(NC(=O)Cc4ccccc4)n3)cc2s1.CC(=O)Nc1nc2ccc(-c3cncc(NC(=O)Cc4ccccc4Cl)n3)cc2s1.CCC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)Cc4ccccc4)c3)cc2s1.Cc1ncc(-c2ccc3nc(NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]4SC[C@]5(C)NC(=O)N[C@H]45)sc3c2)cc1NC(=O)Cc1ccccc1
InChIInChI=1S/C44H56N8O5S2.C24H22N4O2S.C22H17ClN4O2S.C22H25N5O3S.C22H25N5O2S.C22H24N4O3S.C21H16ClN5O2S.C21H23N5O3S.C21H23N5O2S.C21H17N5O2S/c1-29-34(48-40(56)24-30-14-6-3-7-15-30)25-32(27-47-29)31-20-21-33-36(26-31)59-43(49-33)50-39(55)19-9-5-13-23-45-37(53)17-8-4-12-22-46-38(54)18-11-10-16-35-41-44(2,28-58-35)52-42(57)51-41;1-3-22(29)28-24-27-19-10-9-17(13-21(19)31-24)18-12-20(15(2)25-14-18)26-23(30)11-16-7-5-4-6-8-16;1-13(28)24-22-26-18-10-9-15(11-19(18)30-22)17-7-4-8-20(25-17)27-21(29)12-14-5-2-3-6-16(14)23;1-13-19(25-21(30)12-27-7-5-17(29)6-8-27)9-16(11-23-13)15-3-4-18-20(10-15)31-22(26-18)24-14(2)28;1-14-19(25-21(29)13-27-8-4-3-5-9-27)10-17(12-23-14)16-6-7-18-20(11-16)30-22(26-18)24-15(2)28;1-13-19(26-22(28)29-17-6-4-3-5-7-17)10-16(12-23-13)15-8-9-18-20(11-15)30-21(25-18)24-14(2)27;1-12(28)24-21-26-16-7-6-14(8-18(16)30-21)17-10-23-11-19(25-17)27-20(29)9-13-4-2-3-5-15(13)22;1-13-18(24-20(28)12-26-5-7-29-8-6-26)9-16(11-22-13)15-3-4-17-19(10-15)30-21(25-17)23-14(2)27;1-13-18(24-20(28)12-26-7-3-4-8-26)9-16(11-22-13)15-5-6-17-19(10-15)29-21(25-17)23-14(2)27;1-13(27)23-21-25-16-8-7-15(10-18(16)29-21)17-11-22-12-19(24-17)26-20(28)9-14-5-3-2-4-6-14/h3,6-7,14-15,20-21,25-27,35,41H,4-5,8-13,16-19,22-24,28H2,1-2H3,(H,45,53)(H,46,54)(H,48,56)(H,49,50,55)(H2,51,52,57);4-10,12-14H,3,11H2,1-2H3,(H,26,30)(H,27,28,29);2-11H,12H2,1H3,(H,24,26,28)(H,25,27,29);3-4,9-11,17,29H,5-8,12H2,1-2H3,(H,25,30)(H,24,26,28);6-7,10-12H,3-5,8-9,13H2,1-2H3,(H,25,29)(H,24,26,28);8-12,17H,3-7H2,1-2H3,(H,26,28)(H,24,25,27);2-8,10-11H,9H2,1H3,(H,24,26,28)(H,25,27,29);3-4,9-11H,5-8,12H2,1-2H3,(H,24,28)(H,23,25,27);5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,24,28)(H,23,25,27);2-8,10-12H,9H2,1H3,(H,23,25,27)(H,24,26,28)/t35-,41+,44-;;;;;;;;;/m0........./s1
InChIKeyATHJRKUFWWQQTF-RXUDXRCNSA-N
MW4672.59 g/mol
LogP45.17
Rot. Bonds67

About 6-[5-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]-N-[6-[[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-piperidin-1-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-pyrrolidin-1-ylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-(2-chlorophenyl)acetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-phenylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)-2-pyridinyl]-2-(2-chlorophenyl)acetamide;cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide

6-[5-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]-N-[6-[[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-piperidin-1-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-pyrrolidin-1-ylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-(2-chlorophenyl)acetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-phenylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)-2-pyridinyl]-2-(2-chlorophenyl)acetamide;cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide (PubChem CID 157223718) has the molecular formula C240H248Cl2N50O26S11 and a molecular weight of 4672.59 g/mol. Its IUPAC name is 6-[5-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]-N-[6-[[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-piperidin-1-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-pyrrolidin-1-ylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-(2-chlorophenyl)acetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-phenylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)-2-pyridinyl]-2-(2-chlorophenyl)acetamide;cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound Name6-[5-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]-N-[6-[[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-piperidin-1-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-pyrrolidin-1-ylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-(2-chlorophenyl)acetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-phenylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)-2-pyridinyl]-2-(2-chlorophenyl)acetamide;cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide
PubChem CID157223718
Molecular FormulaC240H248Cl2N50O26S11
Molecular Weight4672.59 g/mol
Exact Mass4667.59
IUPAC Name6-[5-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]-N-[6-[[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-piperidin-1-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-pyrrolidin-1-ylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-(2-chlorophenyl)acetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-phenylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)-2-pyridinyl]-2-(2-chlorophenyl)acetamide;cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide
SMILESCC(=O)Nc1nc2ccc(-c3cccc(NC(=O)Cc4ccccc4Cl)n3)cc2s1.CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)CN4CCC(O)CC4)c3)cc2s1.CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)CN4CCCC4)c3)cc2s1.CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)CN4CCCCC4)c3)cc2s1.CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)CN4CCOCC4)c3)cc2s1.CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1.CC(=O)Nc1nc2ccc(-c3cncc(NC(=O)Cc4ccccc4)n3)cc2s1.CC(=O)Nc1nc2ccc(-c3cncc(NC(=O)Cc4ccccc4Cl)n3)cc2s1.CCC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)Cc4ccccc4)c3)cc2s1.Cc1ncc(-c2ccc3nc(NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]4SC[C@]5(C)NC(=O)N[C@H]45)sc3c2)cc1NC(=O)Cc1ccccc1
InChIInChI=1S/C44H56N8O5S2.C24H22N4O2S.C22H17ClN4O2S.C22H25N5O3S.C22H25N5O2S.C22H24N4O3S.C21H16ClN5O2S.C21H23N5O3S.C21H23N5O2S.C21H17N5O2S/c1-29-34(48-40(56)24-30-14-6-3-7-15-30)25-32(27-47-29)31-20-21-33-36(26-31)59-43(49-33)50-39(55)19-9-5-13-23-45-37(53)17-8-4-12-22-46-38(54)18-11-10-16-35-41-44(2,28-58-35)52-42(57)51-41;1-3-22(29)28-24-27-19-10-9-17(13-21(19)31-24)18-12-20(15(2)25-14-18)26-23(30)11-16-7-5-4-6-8-16;1-13(28)24-22-26-18-10-9-15(11-19(18)30-22)17-7-4-8-20(25-17)27-21(29)12-14-5-2-3-6-16(14)23;1-13-19(25-21(30)12-27-7-5-17(29)6-8-27)9-16(11-23-13)15-3-4-18-20(10-15)31-22(26-18)24-14(2)28;1-14-19(25-21(29)13-27-8-4-3-5-9-27)10-17(12-23-14)16-6-7-18-20(11-16)30-22(26-18)24-15(2)28;1-13-19(26-22(28)29-17-6-4-3-5-7-17)10-16(12-23-13)15-8-9-18-20(11-15)30-21(25-18)24-14(2)27;1-12(28)24-21-26-16-7-6-14(8-18(16)30-21)17-10-23-11-19(25-17)27-20(29)9-13-4-2-3-5-15(13)22;1-13-18(24-20(28)12-26-5-7-29-8-6-26)9-16(11-22-13)15-3-4-17-19(10-15)30-21(25-17)23-14(2)27;1-13-18(24-20(28)12-26-7-3-4-8-26)9-16(11-22-13)15-5-6-17-19(10-15)29-21(25-17)23-14(2)27;1-13(27)23-21-25-16-8-7-15(10-18(16)29-21)17-11-22-12-19(24-17)26-20(28)9-14-5-3-2-4-6-14/h3,6-7,14-15,20-21,25-27,35,41H,4-5,8-13,16-19,22-24,28H2,1-2H3,(H,45,53)(H,46,54)(H,48,56)(H,49,50,55)(H2,51,52,57);4-10,12-14H,3,11H2,1-2H3,(H,26,30)(H,27,28,29);2-11H,12H2,1H3,(H,24,26,28)(H,25,27,29);3-4,9-11,17,29H,5-8,12H2,1-2H3,(H,25,30)(H,24,26,28);6-7,10-12H,3-5,8-9,13H2,1-2H3,(H,25,29)(H,24,26,28);8-12,17H,3-7H2,1-2H3,(H,26,28)(H,24,25,27);2-8,10-11H,9H2,1H3,(H,24,26,28)(H,25,27,29);3-4,9-11H,5-8,12H2,1-2H3,(H,24,28)(H,23,25,27);5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,24,28)(H,23,25,27);2-8,10-12H,9H2,1H3,(H,23,25,27)(H,24,26,28)/t35-,41+,44-;;;;;;;;;/m0........./s1
InChIKeyATHJRKUFWWQQTF-RXUDXRCNSA-N
XLogP45.17
TPSA1016.56 Ų
H-Bond Donors25
H-Bond Acceptors63
Rotatable Bonds67
Heavy Atoms329
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004672.59
LogP ≤ 545.17
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1063

Analyze 6-[5-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]-N-[6-[[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-piperidin-1-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-pyrrolidin-1-ylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-(2-chlorophenyl)acetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-phenylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)-2-pyridinyl]-2-(2-chlorophenyl)acetamide;cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide with MolForge

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What is the IUPAC name of 6-[5-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]-N-[6-[[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-piperidin-1-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-pyrrolidin-1-ylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-(2-chlorophenyl)acetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-phenylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)-2-pyridinyl]-2-(2-chlorophenyl)acetamide;cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of 6-[5-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]-N-[6-[[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-piperidin-1-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-pyrrolidin-1-ylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-(2-chlorophenyl)acetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-phenylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)-2-pyridinyl]-2-(2-chlorophenyl)acetamide;cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide (CID 157223718) is 6-[5-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]-N-[6-[[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-piperidin-1-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-pyrrolidin-1-ylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-(2-chlorophenyl)acetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-phenylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)-2-pyridinyl]-2-(2-chlorophenyl)acetamide;cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for 6-[5-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]-N-[6-[[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-piperidin-1-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-pyrrolidin-1-ylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-(2-chlorophenyl)acetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-phenylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)-2-pyridinyl]-2-(2-chlorophenyl)acetamide;cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for 6-[5-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]-N-[6-[[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-piperidin-1-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-pyrrolidin-1-ylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-(2-chlorophenyl)acetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-phenylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)-2-pyridinyl]-2-(2-chlorophenyl)acetamide;cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide is CC(=O)Nc1nc2ccc(-c3cccc(NC(=O)Cc4ccccc4Cl)n3)cc2s1.CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)CN4CCC(O)CC4)c3)cc2s1.CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)CN4CCCC4)c3)cc2s1.CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)CN4CCCCC4)c3)cc2s1.CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)CN4CCOCC4)c3)cc2s1.CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1.CC(=O)Nc1nc2ccc(-c3cncc(NC(=O)Cc4ccccc4)n3)cc2s1.CC(=O)Nc1nc2ccc(-c3cncc(NC(=O)Cc4ccccc4Cl)n3)cc2s1.CCC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)Cc4ccccc4)c3)cc2s1.Cc1ncc(-c2ccc3nc(NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]4SC[C@]5(C)NC(=O)N[C@H]45)sc3c2)cc1NC(=O)Cc1ccccc1.
What is the InChIKey of 6-[5-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]-N-[6-[[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-piperidin-1-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-pyrrolidin-1-ylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-(2-chlorophenyl)acetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-phenylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)-2-pyridinyl]-2-(2-chlorophenyl)acetamide;cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is ATHJRKUFWWQQTF-RXUDXRCNSA-N. The full InChI is InChI=1S/C44H56N8O5S2.C24H22N4O2S.C22H17ClN4O2S.C22H25N5O3S.C22H25N5O2S.C22H24N4O3S.C21H16ClN5O2S.C21H23N5O3S.C21H23N5O2S.C21H17N5O2S/c1-29-34(48-40(56)24-30-14-6-3-7-15-30)25-32(27-47-29)31-20-21-33-36(26-31)59-43(49-33)50-39(55)19-9-5-13-23-45-37(53)17-8-4-12-22-46-38(54)18-11-10-16-35-41-44(2,28-58-35)52-42(57)51-41;1-3-22(29)28-24-27-19-10-9-17(13-21(19)31-24)18-12-20(15(2)25-14-18)26-23(30)11-16-7-5-4-6-8-16;1-13(28)24-22-26-18-10-9-15(11-19(18)30-22)17-7-4-8-20(25-17)27-21(29)12-14-5-2-3-6-16(14)23;1-13-19(25-21(30)12-27-7-5-17(29)6-8-27)9-16(11-23-13)15-3-4-18-20(10-15)31-22(26-18)24-14(2)28;1-14-19(25-21(29)13-27-8-4-3-5-9-27)10-17(12-23-14)16-6-7-18-20(11-16)30-22(26-18)24-15(2)28;1-13-19(26-22(28)29-17-6-4-3-5-7-17)10-16(12-23-13)15-8-9-18-20(11-15)30-21(25-18)24-14(2)27;1-12(28)24-21-26-16-7-6-14(8-18(16)30-21)17-10-23-11-19(25-17)27-20(29)9-13-4-2-3-5-15(13)22;1-13-18(24-20(28)12-26-5-7-29-8-6-26)9-16(11-22-13)15-3-4-17-19(10-15)30-21(25-17)23-14(2)27;1-13-18(24-20(28)12-26-7-3-4-8-26)9-16(11-22-13)15-5-6-17-19(10-15)29-21(25-17)23-14(2)27;1-13(27)23-21-25-16-8-7-15(10-18(16)29-21)17-11-22-12-19(24-17)26-20(28)9-14-5-3-2-4-6-14/h3,6-7,14-15,20-21,25-27,35,41H,4-5,8-13,16-19,22-24,28H2,1-2H3,(H,45,53)(H,46,54)(H,48,56)(H,49,50,55)(H2,51,52,57);4-10,12-14H,3,11H2,1-2H3,(H,26,30)(H,27,28,29);2-11H,12H2,1H3,(H,24,26,28)(H,25,27,29);3-4,9-11,17,29H,5-8,12H2,1-2H3,(H,25,30)(H,24,26,28);6-7,10-12H,3-5,8-9,13H2,1-2H3,(H,25,29)(H,24,26,28);8-12,17H,3-7H2,1-2H3,(H,26,28)(H,24,25,27);2-8,10-11H,9H2,1H3,(H,24,26,28)(H,25,27,29);3-4,9-11H,5-8,12H2,1-2H3,(H,24,28)(H,23,25,27);5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,24,28)(H,23,25,27);2-8,10-12H,9H2,1H3,(H,23,25,27)(H,24,26,28)/t35-,41+,44-;;;;;;;;;/m0........./s1.
What are the key properties of 6-[5-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]-N-[6-[[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-piperidin-1-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-pyrrolidin-1-ylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-(2-chlorophenyl)acetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-phenylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)-2-pyridinyl]-2-(2-chlorophenyl)acetamide;cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide?
6-[5-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]-N-[6-[[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-piperidin-1-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-pyrrolidin-1-ylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-(2-chlorophenyl)acetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-phenylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)-2-pyridinyl]-2-(2-chlorophenyl)acetamide;cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 4672.59 g/mol, XLogP of 45.17, 67 rotatable bonds, 25 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]-N-[6-[[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-morpholin-4-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-piperidin-1-ylacetamide;N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-pyrrolidin-1-ylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-(2-chlorophenyl)acetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrazin-2-yl]-2-phenylacetamide;N-[6-(2-acetamido-1,3-benzothiazol-6-yl)-2-pyridinyl]-2-(2-chlorophenyl)acetamide;cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 157223718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).