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-[methyl-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide;cyclohexyl N-[5-(2-benzamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;cyclohexyl N-[2-methyl-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate;N-methyl-6-(methylamino)-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]hexanamide

C142H155ClN24O13S6 — CID 159946787

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-[methyl-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide;cyclohexyl N-[5-(2-benzamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;cyclohexyl N-[2-methyl-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate;N-methyl-6-(methylamino)-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]hexanamide

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-[methyl-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide;cyclohexyl N-[5-(2-benzamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;cyclohexyl N-[2-methyl-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate;N-methyl-6-(methylamino)-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]hexanamide (PubChem CID 159946787) has the molecular formula C142H155ClN24O13S6 and a molecular weight of 2633.81 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-[methyl-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide;cyclohexyl N-[5-(2-benzamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;cyclohexyl N-[2-methyl-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate;N-methyl-6-(methylamino)-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]hexanamide.

Molecular Properties

• Compound Name: 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-[methyl-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide;cyclohexyl N-[5-(2-benzamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;cyclohexyl N-[2-methyl-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate;N-methyl-6-(methylamino)-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]hexanamide
• PubChem CID: 159946787
• Molecular Formula: C142H155ClN24O13S6
• Molecular Weight: 2633.81 g/mol
• Exact Mass: 2631.02
• IUPAC Name: 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-[methyl-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide;cyclohexyl N-[5-(2-benzamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;cyclohexyl N-[2-methyl-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate;N-methyl-6-(methylamino)-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]hexanamide
• SMILES: CNCCCCCC(=O)N(C)c1nc2ccc(-c3cnc(C)c(NC(=O)Cc4ccccc4)c3)cc2s1.CNc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1.Cc1ncc(-c2ccc3nc(N(C)C(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]4SC[C@]5(C)NC(=O)N[C@H]45)sc3c2)cc1NC(=O)Cc1ccccc1.Cc1ncc(-c2ccc3nc(NC(=O)c4ccccc4)sc3c2)cc1NC(=O)OC1CCCCC1.O=C(Cc1ccccc1)Nc1cc(-c2ccc3ncsc3c2)cnc1Cl
• InChI: InChI=1S/C45H58N8O5S2.C29H33N5O2S.C27H26N4O3S.C21H24N4O2S.C20H14ClN3OS/c1-30-35(49-40(56)25-31-15-7-4-8-16-31)26-33(28-48-30)32-21-22-34-37(27-32)60-44(50-34)53(3)41(57)20-10-6-14-24-46-38(54)18-9-5-13-23-47-39(55)19-12-11-17-36-42-45(2,29-59-36)52-43(58)51-42;1-20-25(32-27(35)16-21-10-6-4-7-11-21)17-23(19-31-20)22-13-14-24-26(18-22)37-29(33-24)34(3)28(36)12-8-5-9-15-30-2;1-17-23(30-27(33)34-21-10-6-3-7-11-21)14-20(16-28-17)19-12-13-22-24(15-19)35-26(29-22)31-25(32)18-8-4-2-5-9-18;1-13-18(25-21(26)27-16-6-4-3-5-7-16)10-15(12-23-13)14-8-9-17-19(11-14)28-20(22-2)24-17;21-20-17(24-19(25)8-13-4-2-1-3-5-13)9-15(11-22-20)14-6-7-16-18(10-14)26-12-23-16/h4,7-8,15-16,21-22,26-28,36,42H,5-6,9-14,17-20,23-25,29H2,1-3H3,(H,46,54)(H,47,55)(H,49,56)(H2,51,52,58);4,6-7,10-11,13-14,17-19,30H,5,8-9,12,15-16H2,1-3H3,(H,32,35);2,4-5,8-9,12-16,21H,3,6-7,10-11H2,1H3,(H,30,33)(H,29,31,32);8-12,16H,3-7H2,1-2H3,(H,22,24)(H,25,26);1-7,9-12H,8H2,(H,24,25)/t36-,42+,45-;;;;/m0..../s1
• InChIKey: OBOZZRGEKMWSTJ-ZZFLOGCYSA-N
• XLogP: 30.45
• TPSA: 485.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 46
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2633.81
LogP ≤ 5	30.45
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

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-[methyl-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide;cyclohexyl N-[5-(2-benzamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;cyclohexyl N-[2-methyl-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate;N-methyl-6-(methylamino)-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]hexanamide?

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-[methyl-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide;cyclohexyl N-[5-(2-benzamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;cyclohexyl N-[2-methyl-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate;N-methyl-6-(methylamino)-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]hexanamide (CID 159946787) 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-[methyl-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide;cyclohexyl N-[5-(2-benzamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;cyclohexyl N-[2-methyl-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate;N-methyl-6-(methylamino)-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]hexanamide.

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-[methyl-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide;cyclohexyl N-[5-(2-benzamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;cyclohexyl N-[2-methyl-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate;N-methyl-6-(methylamino)-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]hexanamide?

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-[methyl-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide;cyclohexyl N-[5-(2-benzamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;cyclohexyl N-[2-methyl-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate;N-methyl-6-(methylamino)-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]hexanamide is CNCCCCCC(=O)N(C)c1nc2ccc(-c3cnc(C)c(NC(=O)Cc4ccccc4)c3)cc2s1.CNc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1.Cc1ncc(-c2ccc3nc(N(C)C(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]4SC[C@]5(C)NC(=O)N[C@H]45)sc3c2)cc1NC(=O)Cc1ccccc1.Cc1ncc(-c2ccc3nc(NC(=O)c4ccccc4)sc3c2)cc1NC(=O)OC1CCCCC1.O=C(Cc1ccccc1)Nc1cc(-c2ccc3ncsc3c2)cnc1Cl.

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-[methyl-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide;cyclohexyl N-[5-(2-benzamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;cyclohexyl N-[2-methyl-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate;N-methyl-6-(methylamino)-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]hexanamide?

The InChIKey is OBOZZRGEKMWSTJ-ZZFLOGCYSA-N. The full InChI is InChI=1S/C45H58N8O5S2.C29H33N5O2S.C27H26N4O3S.C21H24N4O2S.C20H14ClN3OS/c1-30-35(49-40(56)25-31-15-7-4-8-16-31)26-33(28-48-30)32-21-22-34-37(27-32)60-44(50-34)53(3)41(57)20-10-6-14-24-46-38(54)18-9-5-13-23-47-39(55)19-12-11-17-36-42-45(2,29-59-36)52-43(58)51-42;1-20-25(32-27(35)16-21-10-6-4-7-11-21)17-23(19-31-20)22-13-14-24-26(18-22)37-29(33-24)34(3)28(36)12-8-5-9-15-30-2;1-17-23(30-27(33)34-21-10-6-3-7-11-21)14-20(16-28-17)19-12-13-22-24(15-19)35-26(29-22)31-25(32)18-8-4-2-5-9-18;1-13-18(25-21(26)27-16-6-4-3-5-7-16)10-15(12-23-13)14-8-9-17-19(11-14)28-20(22-2)24-17;21-20-17(24-19(25)8-13-4-2-1-3-5-13)9-15(11-22-20)14-6-7-16-18(10-14)26-12-23-16/h4,7-8,15-16,21-22,26-28,36,42H,5-6,9-14,17-20,23-25,29H2,1-3H3,(H,46,54)(H,47,55)(H,49,56)(H2,51,52,58);4,6-7,10-11,13-14,17-19,30H,5,8-9,12,15-16H2,1-3H3,(H,32,35);2,4-5,8-9,12-16,21H,3,6-7,10-11H2,1H3,(H,30,33)(H,29,31,32);8-12,16H,3-7H2,1-2H3,(H,22,24)(H,25,26);1-7,9-12H,8H2,(H,24,25)/t36-,42+,45-;;;;/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-[methyl-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide;cyclohexyl N-[5-(2-benzamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;cyclohexyl N-[2-methyl-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate;N-methyl-6-(methylamino)-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]hexanamide?

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-[methyl-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide;cyclohexyl N-[5-(2-benzamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;cyclohexyl N-[2-methyl-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate;N-methyl-6-(methylamino)-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]hexanamide has a molecular weight of 2633.81 g/mol, XLogP of 30.45, 46 rotatable bonds, 12 hydrogen bond donors, and 31 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-[methyl-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-6-oxohexyl]hexanamide;N-[5-(1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide;cyclohexyl N-[5-(2-benzamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate;cyclohexyl N-[2-methyl-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate;N-methyl-6-(methylamino)-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]hexanamide is sourced from PubChem (CID 159946787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).