5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]pentanamide;3-[6-[3-(azetidin-2-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[1-[1-(2,5-dimethylpyrazol-3-yl)piperidin-4-yl]-6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]indol-3-yl]benzenecarbothioamide;3-[6-[3-(1-methylazetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-(2-oxopyrrolidin-1-yl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide

C203H248N32O17S15 — CID 159064144

IUPAC5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]pentanamide;3-[6-[3-(azetidin-2-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[1-[1-(2,5-dimethylpyrazol-3-yl)piperidin-4-yl]-6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]indol-3-yl]benzenecarbothioamide;3-[6-[3-(1-methylazetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-(2-oxopyrrolidin-1-yl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide
SMILESC=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)Nc2ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCN(S(=O)(=O)C(C)C)CC4)c3c2)N1.CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CCC(=O)C4CCN4)cc32)CC1.CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CCC(=O)C4CN(C)C4)cc32)CC1.CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CCC(=O)C4CNC4)cc32)CC1.CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(N4CCCC4=O)cc32)CC1.Cc1cc(N2CCC(n3cc(-c4cccc(C(N)=S)c4)c4ccc(CCc5nnc(C)s5)cc43)CC2)n(C)n1.Cc1ccc2c(-c3cccc(C(N)=S)c3)cn(C3CCN(S(=O)(=O)C(C)C)CC3)c2c1
InChIInChI=1S/C34H44N6O3S3.C30H33N7S2.C30H38N4O3S2.2C29H36N4O3S2.C27H32N4O3S2.C24H29N3O2S2/c1-21(2)46(42,43)39-15-13-26(14-16-39)40-19-28(23-7-6-8-24(17-23)34(35)44)27-12-11-25(18-30(27)40)38-32(41)10-5-4-9-31-33-29(20-45-31)36-22(3)37-33;1-19-15-29(35(3)34-19)36-13-11-24(12-14-36)37-18-26(22-5-4-6-23(17-22)30(31)38)25-9-7-21(16-27(25)37)8-10-28-33-32-20(2)39-28;1-20(2)39(36,37)33-13-11-25(12-14-33)34-19-27(22-5-4-6-23(16-22)30(31)38)26-9-7-21(15-28(26)34)8-10-29(35)24-17-32(3)18-24;1-19(2)38(35,36)32-14-11-23(12-15-32)33-18-25(21-4-3-5-22(17-21)29(30)37)24-8-6-20(16-27(24)33)7-9-28(34)26-10-13-31-26;1-19(2)38(35,36)32-12-10-24(11-13-32)33-18-26(21-4-3-5-22(15-21)29(30)37)25-8-6-20(14-27(25)33)7-9-28(34)23-16-31-17-23;1-18(2)36(33,34)29-13-10-21(11-14-29)31-17-24(19-5-3-6-20(15-19)27(28)35)23-9-8-22(16-25(23)31)30-12-4-7-26(30)32;1-16(2)31(28,29)26-11-9-20(10-12-26)27-15-22(21-8-7-17(3)13-23(21)27)18-5-4-6-19(14-18)24(25)30/h6-8,11-12,17-19,21,26,29,31,33,36-37H,3-5,9-10,13-16,20H2,1-2H3,(H2,35,44)(H,38,41);4-7,9,15-18,24H,8,10-14H2,1-3H3,(H2,31,38);4-7,9,15-16,19-20,24-25H,8,10-14,17-18H2,1-3H3,(H2,31,38);3-6,8,16-19,23,26,31H,7,9-15H2,1-2H3,(H2,30,37);3-6,8,14-15,18-19,23-24,31H,7,9-13,16-17H2,1-2H3,(H2,30,37);3,5-6,8-9,15-18,21H,4,7,10-14H2,1-2H3,(H2,28,35);4-8,13-16,20H,9-12H2,1-3H3,(H2,25,30)/t29-,31-,33-;;;;;;/m0....../s1
InChIKeyJYVORKLQXILWRV-DXQOWECOSA-N
MW3889.43 g/mol
LogP32.78
Rot. Bonds56

About 5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]pentanamide;3-[6-[3-(azetidin-2-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[1-[1-(2,5-dimethylpyrazol-3-yl)piperidin-4-yl]-6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]indol-3-yl]benzenecarbothioamide;3-[6-[3-(1-methylazetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-(2-oxopyrrolidin-1-yl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide

5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]pentanamide;3-[6-[3-(azetidin-2-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[1-[1-(2,5-dimethylpyrazol-3-yl)piperidin-4-yl]-6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]indol-3-yl]benzenecarbothioamide;3-[6-[3-(1-methylazetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-(2-oxopyrrolidin-1-yl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide (PubChem CID 159064144) has the molecular formula C203H248N32O17S15 and a molecular weight of 3889.43 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]pentanamide;3-[6-[3-(azetidin-2-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[1-[1-(2,5-dimethylpyrazol-3-yl)piperidin-4-yl]-6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]indol-3-yl]benzenecarbothioamide;3-[6-[3-(1-methylazetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-(2-oxopyrrolidin-1-yl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]pentanamide;3-[6-[3-(azetidin-2-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[1-[1-(2,5-dimethylpyrazol-3-yl)piperidin-4-yl]-6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]indol-3-yl]benzenecarbothioamide;3-[6-[3-(1-methylazetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-(2-oxopyrrolidin-1-yl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide
PubChem CID159064144
Molecular FormulaC203H248N32O17S15
Molecular Weight3889.43 g/mol
Exact Mass3885.53
IUPAC Name5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]pentanamide;3-[6-[3-(azetidin-2-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[1-[1-(2,5-dimethylpyrazol-3-yl)piperidin-4-yl]-6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]indol-3-yl]benzenecarbothioamide;3-[6-[3-(1-methylazetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-(2-oxopyrrolidin-1-yl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide
SMILESC=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)Nc2ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCN(S(=O)(=O)C(C)C)CC4)c3c2)N1.CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CCC(=O)C4CCN4)cc32)CC1.CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CCC(=O)C4CN(C)C4)cc32)CC1.CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CCC(=O)C4CNC4)cc32)CC1.CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(N4CCCC4=O)cc32)CC1.Cc1cc(N2CCC(n3cc(-c4cccc(C(N)=S)c4)c4ccc(CCc5nnc(C)s5)cc43)CC2)n(C)n1.Cc1ccc2c(-c3cccc(C(N)=S)c3)cn(C3CCN(S(=O)(=O)C(C)C)CC3)c2c1
InChIInChI=1S/C34H44N6O3S3.C30H33N7S2.C30H38N4O3S2.2C29H36N4O3S2.C27H32N4O3S2.C24H29N3O2S2/c1-21(2)46(42,43)39-15-13-26(14-16-39)40-19-28(23-7-6-8-24(17-23)34(35)44)27-12-11-25(18-30(27)40)38-32(41)10-5-4-9-31-33-29(20-45-31)36-22(3)37-33;1-19-15-29(35(3)34-19)36-13-11-24(12-14-36)37-18-26(22-5-4-6-23(17-22)30(31)38)25-9-7-21(16-27(25)37)8-10-28-33-32-20(2)39-28;1-20(2)39(36,37)33-13-11-25(12-14-33)34-19-27(22-5-4-6-23(16-22)30(31)38)26-9-7-21(15-28(26)34)8-10-29(35)24-17-32(3)18-24;1-19(2)38(35,36)32-14-11-23(12-15-32)33-18-25(21-4-3-5-22(17-21)29(30)37)24-8-6-20(16-27(24)33)7-9-28(34)26-10-13-31-26;1-19(2)38(35,36)32-12-10-24(11-13-32)33-18-26(21-4-3-5-22(15-21)29(30)37)25-8-6-20(14-27(25)33)7-9-28(34)23-16-31-17-23;1-18(2)36(33,34)29-13-10-21(11-14-29)31-17-24(19-5-3-6-20(15-19)27(28)35)23-9-8-22(16-25(23)31)30-12-4-7-26(30)32;1-16(2)31(28,29)26-11-9-20(10-12-26)27-15-22(21-8-7-17(3)13-23(21)27)18-5-4-6-19(14-18)24(25)30/h6-8,11-12,17-19,21,26,29,31,33,36-37H,3-5,9-10,13-16,20H2,1-2H3,(H2,35,44)(H,38,41);4-7,9,15-18,24H,8,10-14H2,1-3H3,(H2,31,38);4-7,9,15-16,19-20,24-25H,8,10-14,17-18H2,1-3H3,(H2,31,38);3-6,8,16-19,23,26,31H,7,9-15H2,1-2H3,(H2,30,37);3-6,8,14-15,18-19,23-24,31H,7,9-13,16-17H2,1-2H3,(H2,30,37);3,5-6,8-9,15-18,21H,4,7,10-14H2,1-2H3,(H2,28,35);4-8,13-16,20H,9-12H2,1-3H3,(H2,25,30)/t29-,31-,33-;;;;;;/m0....../s1
InChIKeyJYVORKLQXILWRV-DXQOWECOSA-N
XLogP32.78
TPSA639.75 Ų
H-Bond Donors12
H-Bond Acceptors43
Rotatable Bonds56
Heavy Atoms267
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003889.43
LogP ≤ 532.78
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1043

Analyze 5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]pentanamide;3-[6-[3-(azetidin-2-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[1-[1-(2,5-dimethylpyrazol-3-yl)piperidin-4-yl]-6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]indol-3-yl]benzenecarbothioamide;3-[6-[3-(1-methylazetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-(2-oxopyrrolidin-1-yl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]pentanamide;3-[6-[3-(azetidin-2-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[1-[1-(2,5-dimethylpyrazol-3-yl)piperidin-4-yl]-6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]indol-3-yl]benzenecarbothioamide;3-[6-[3-(1-methylazetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-(2-oxopyrrolidin-1-yl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide?
The IUPAC name of 5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]pentanamide;3-[6-[3-(azetidin-2-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[1-[1-(2,5-dimethylpyrazol-3-yl)piperidin-4-yl]-6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]indol-3-yl]benzenecarbothioamide;3-[6-[3-(1-methylazetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-(2-oxopyrrolidin-1-yl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide (CID 159064144) is 5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]pentanamide;3-[6-[3-(azetidin-2-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[1-[1-(2,5-dimethylpyrazol-3-yl)piperidin-4-yl]-6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]indol-3-yl]benzenecarbothioamide;3-[6-[3-(1-methylazetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-(2-oxopyrrolidin-1-yl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]pentanamide;3-[6-[3-(azetidin-2-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[1-[1-(2,5-dimethylpyrazol-3-yl)piperidin-4-yl]-6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]indol-3-yl]benzenecarbothioamide;3-[6-[3-(1-methylazetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-(2-oxopyrrolidin-1-yl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]pentanamide;3-[6-[3-(azetidin-2-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[1-[1-(2,5-dimethylpyrazol-3-yl)piperidin-4-yl]-6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]indol-3-yl]benzenecarbothioamide;3-[6-[3-(1-methylazetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-(2-oxopyrrolidin-1-yl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide is C=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)Nc2ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCN(S(=O)(=O)C(C)C)CC4)c3c2)N1.CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CCC(=O)C4CCN4)cc32)CC1.CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CCC(=O)C4CN(C)C4)cc32)CC1.CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CCC(=O)C4CNC4)cc32)CC1.CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(N4CCCC4=O)cc32)CC1.Cc1cc(N2CCC(n3cc(-c4cccc(C(N)=S)c4)c4ccc(CCc5nnc(C)s5)cc43)CC2)n(C)n1.Cc1ccc2c(-c3cccc(C(N)=S)c3)cn(C3CCN(S(=O)(=O)C(C)C)CC3)c2c1.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]pentanamide;3-[6-[3-(azetidin-2-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[1-[1-(2,5-dimethylpyrazol-3-yl)piperidin-4-yl]-6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]indol-3-yl]benzenecarbothioamide;3-[6-[3-(1-methylazetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-(2-oxopyrrolidin-1-yl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide?
The InChIKey is JYVORKLQXILWRV-DXQOWECOSA-N. The full InChI is InChI=1S/C34H44N6O3S3.C30H33N7S2.C30H38N4O3S2.2C29H36N4O3S2.C27H32N4O3S2.C24H29N3O2S2/c1-21(2)46(42,43)39-15-13-26(14-16-39)40-19-28(23-7-6-8-24(17-23)34(35)44)27-12-11-25(18-30(27)40)38-32(41)10-5-4-9-31-33-29(20-45-31)36-22(3)37-33;1-19-15-29(35(3)34-19)36-13-11-24(12-14-36)37-18-26(22-5-4-6-23(17-22)30(31)38)25-9-7-21(16-27(25)37)8-10-28-33-32-20(2)39-28;1-20(2)39(36,37)33-13-11-25(12-14-33)34-19-27(22-5-4-6-23(16-22)30(31)38)26-9-7-21(15-28(26)34)8-10-29(35)24-17-32(3)18-24;1-19(2)38(35,36)32-14-11-23(12-15-32)33-18-25(21-4-3-5-22(17-21)29(30)37)24-8-6-20(16-27(24)33)7-9-28(34)26-10-13-31-26;1-19(2)38(35,36)32-12-10-24(11-13-32)33-18-26(21-4-3-5-22(15-21)29(30)37)25-8-6-20(14-27(25)33)7-9-28(34)23-16-31-17-23;1-18(2)36(33,34)29-13-10-21(11-14-29)31-17-24(19-5-3-6-20(15-19)27(28)35)23-9-8-22(16-25(23)31)30-12-4-7-26(30)32;1-16(2)31(28,29)26-11-9-20(10-12-26)27-15-22(21-8-7-17(3)13-23(21)27)18-5-4-6-19(14-18)24(25)30/h6-8,11-12,17-19,21,26,29,31,33,36-37H,3-5,9-10,13-16,20H2,1-2H3,(H2,35,44)(H,38,41);4-7,9,15-18,24H,8,10-14H2,1-3H3,(H2,31,38);4-7,9,15-16,19-20,24-25H,8,10-14,17-18H2,1-3H3,(H2,31,38);3-6,8,16-19,23,26,31H,7,9-15H2,1-2H3,(H2,30,37);3-6,8,14-15,18-19,23-24,31H,7,9-13,16-17H2,1-2H3,(H2,30,37);3,5-6,8-9,15-18,21H,4,7,10-14H2,1-2H3,(H2,28,35);4-8,13-16,20H,9-12H2,1-3H3,(H2,25,30)/t29-,31-,33-;;;;;;/m0....../s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]pentanamide;3-[6-[3-(azetidin-2-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[1-[1-(2,5-dimethylpyrazol-3-yl)piperidin-4-yl]-6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]indol-3-yl]benzenecarbothioamide;3-[6-[3-(1-methylazetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-(2-oxopyrrolidin-1-yl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide?
5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]pentanamide;3-[6-[3-(azetidin-2-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[1-[1-(2,5-dimethylpyrazol-3-yl)piperidin-4-yl]-6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]indol-3-yl]benzenecarbothioamide;3-[6-[3-(1-methylazetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-(2-oxopyrrolidin-1-yl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide has a molecular weight of 3889.43 g/mol, XLogP of 32.78, 56 rotatable bonds, 12 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]pentanamide;3-[6-[3-(azetidin-2-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[1-[1-(2,5-dimethylpyrazol-3-yl)piperidin-4-yl]-6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]indol-3-yl]benzenecarbothioamide;3-[6-[3-(1-methylazetidin-3-yl)-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide;3-[6-(2-oxopyrrolidin-1-yl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide is sourced from PubChem (CID 159064144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).