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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[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
SMILESCC(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
InChIInChI=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)
InChIKeyIYCUIBOVNNWBNT-UHFFFAOYSA-N
MW1675.34 g/mol
LogP14.52
Rot. Bonds25
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).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158840026 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.