3-[6-[3-(azetidin-2-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-oxo-3-pyrrolidin-2-ylpropyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide

C89H107N15O6S6 — CID 158840026

About 3-[6-[3-(azetidin-2-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-oxo-3-pyrrolidin-2-ylpropyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide

3-[6-[3-(azetidin-2-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-oxo-3-pyrrolidin-2-ylpropyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide (PubChem CID 158840026) has the molecular formula C89H107N15O6S6 and a molecular weight of 1675.34 g/mol. Its IUPAC name is 3-[6-[3-(azetidin-2-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-oxo-3-pyrrolidin-2-ylpropyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide.

Molecular Properties

• Compound Name: 3-[6-[3-(azetidin-2-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-oxo-3-pyrrolidin-2-ylpropyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide
• PubChem CID: 158840026
• Molecular Formula: C89H107N15O6S6
• Molecular Weight: 1675.34 g/mol
• Exact Mass: 1673.69
• IUPAC Name: 3-[6-[3-(azetidin-2-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-oxo-3-pyrrolidin-2-ylpropyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide
• SMILES: CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CCC(=O)C4CCCN4)cc32)CC1.CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CCC(=O)C4CCN4)cc32)CC1.Cc1cc(N2CCC(n3cc(-c4cccc(C(N)=S)c4)c4ccc(CCc5nnc(C)s5)cc43)CC2)n(C)n1
• InChI: InChI=1S/C30H33N7S2.C30H38N4O3S2.C29H36N4O3S2/c1-19-15-29(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)33-15-12-24(13-16-33)34-19-26(22-5-3-6-23(18-22)30(31)38)25-10-8-21(17-28(25)34)9-11-29(35)27-7-4-14-32-27;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/h4-7,9,15-18,24H,8,10-14H2,1-3H3,(H2,31,38);3,5-6,8,10,17-20,24,27,32H,4,7,9,11-16H2,1-2H3,(H2,31,38);3-6,8,16-19,23,26,31H,7,9-15H2,1-2H3,(H2,30,37)
• InChIKey: IYCUIBOVNNWBNT-UHFFFAOYSA-N
• XLogP: 14.52
• TPSA: 272.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1675.34
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(azetidin-2-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-oxo-3-pyrrolidin-2-ylpropyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide?

The IUPAC name of 3-[6-[3-(azetidin-2-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-oxo-3-pyrrolidin-2-ylpropyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide (CID 158840026) is 3-[6-[3-(azetidin-2-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-oxo-3-pyrrolidin-2-ylpropyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide.

What is the SMILES notation for 3-[6-[3-(azetidin-2-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-oxo-3-pyrrolidin-2-ylpropyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide?

The canonical SMILES for 3-[6-[3-(azetidin-2-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-oxo-3-pyrrolidin-2-ylpropyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide is CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CCC(=O)C4CCCN4)cc32)CC1.CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CCC(=O)C4CCN4)cc32)CC1.Cc1cc(N2CCC(n3cc(-c4cccc(C(N)=S)c4)c4ccc(CCc5nnc(C)s5)cc43)CC2)n(C)n1.

What is the InChIKey of 3-[6-[3-(azetidin-2-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-oxo-3-pyrrolidin-2-ylpropyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide?

The InChIKey is IYCUIBOVNNWBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7S2.C30H38N4O3S2.C29H36N4O3S2/c1-19-15-29(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)33-15-12-24(13-16-33)34-19-26(22-5-3-6-23(18-22)30(31)38)25-10-8-21(17-28(25)34)9-11-29(35)27-7-4-14-32-27;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/h4-7,9,15-18,24H,8,10-14H2,1-3H3,(H2,31,38);3,5-6,8,10,17-20,24,27,32H,4,7,9,11-16H2,1-2H3,(H2,31,38);3-6,8,16-19,23,26,31H,7,9-15H2,1-2H3,(H2,30,37).

What are the key properties of 3-[6-[3-(azetidin-2-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-oxo-3-pyrrolidin-2-ylpropyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide?

3-[6-[3-(azetidin-2-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-oxo-3-pyrrolidin-2-ylpropyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide has a molecular weight of 1675.34 g/mol, XLogP of 14.52, 25 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-(azetidin-2-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-oxo-3-pyrrolidin-2-ylpropyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide is sourced from PubChem (CID 158840026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).