3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;6-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]pyridine-2-carbothioamide;3-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;3-[6-(3-oxo-3-piperazin-2-ylpropyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;hydrochloride

C108H120ClF9N20O10S10 — CID 158249569

IUPAC3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;6-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]pyridine-2-carbothioamide;3-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;3-[6-(3-oxo-3-piperazin-2-ylpropyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;hydrochloride
SMILESCc1nnc(CCc2ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)s1.Cc1nnc(CCc2ccc3c(-c4cccc(C(N)=S)n4)cn(C4CCN(S(=O)(=O)C(C)C)CC4)c3c2)s1.Cl.NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CCC(=O)C4CNC4)ccc23)c1.NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CCC(=O)C4CNCCN4)ccc23)c1
InChIInChI=1S/C28H32F3N5O3S2.C27H29F3N4O3S2.C27H32N6O2S3.C26H26F3N5O2S3.ClH/c29-28(30,31)41(38,39)35-12-8-21(9-13-35)36-17-23(19-2-1-3-20(15-19)27(32)40)22-6-4-18(14-25(22)36)5-7-26(37)24-16-33-10-11-34-24;28-27(29,30)39(36,37)33-10-8-21(9-11-33)34-16-23(18-2-1-3-19(13-18)26(31)38)22-6-4-17(12-24(22)34)5-7-25(35)20-14-32-15-20;1-17(2)38(34,35)32-13-11-20(12-14-32)33-16-22(23-5-4-6-24(29-23)27(28)36)21-9-7-19(15-25(21)33)8-10-26-31-30-18(3)37-26;1-16-31-32-24(38-16)8-6-17-5-7-21-22(18-3-2-4-19(14-18)25(30)37)15-34(23(21)13-17)20-9-11-33(12-10-20)39(35,36)26(27,28)29;/h1-4,6,14-15,17,21,24,33-34H,5,7-13,16H2,(H2,32,40);1-4,6,12-13,16,20-21,32H,5,7-11,14-15H2,(H2,31,38);4-7,9,15-17,20H,8,10-14H2,1-3H3,(H2,28,36);2-5,7,13-15,20H,6,8-12H2,1H3,(H2,30,37);1H
InChIKeyGKSOORYFPKBFSY-UHFFFAOYSA-N
MW2385.38 g/mol
LogP18.10
Rot. Bonds31

About 3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;6-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]pyridine-2-carbothioamide;3-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;3-[6-(3-oxo-3-piperazin-2-ylpropyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;hydrochloride

3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;6-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]pyridine-2-carbothioamide;3-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;3-[6-(3-oxo-3-piperazin-2-ylpropyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;hydrochloride (PubChem CID 158249569) has the molecular formula C108H120ClF9N20O10S10 and a molecular weight of 2385.38 g/mol. Its IUPAC name is 3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;6-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]pyridine-2-carbothioamide;3-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;3-[6-(3-oxo-3-piperazin-2-ylpropyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;hydrochloride.

Molecular Properties

Compound Name3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;6-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]pyridine-2-carbothioamide;3-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;3-[6-(3-oxo-3-piperazin-2-ylpropyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;hydrochloride
PubChem CID158249569
Molecular FormulaC108H120ClF9N20O10S10
Molecular Weight2385.38 g/mol
Exact Mass2382.62
IUPAC Name3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;6-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]pyridine-2-carbothioamide;3-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;3-[6-(3-oxo-3-piperazin-2-ylpropyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;hydrochloride
SMILESCc1nnc(CCc2ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)s1.Cc1nnc(CCc2ccc3c(-c4cccc(C(N)=S)n4)cn(C4CCN(S(=O)(=O)C(C)C)CC4)c3c2)s1.Cl.NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CCC(=O)C4CNC4)ccc23)c1.NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CCC(=O)C4CNCCN4)ccc23)c1
InChIInChI=1S/C28H32F3N5O3S2.C27H29F3N4O3S2.C27H32N6O2S3.C26H26F3N5O2S3.ClH/c29-28(30,31)41(38,39)35-12-8-21(9-13-35)36-17-23(19-2-1-3-20(15-19)27(32)40)22-6-4-18(14-25(22)36)5-7-26(37)24-16-33-10-11-34-24;28-27(29,30)39(36,37)33-10-8-21(9-11-33)34-16-23(18-2-1-3-19(13-18)26(31)38)22-6-4-17(12-24(22)34)5-7-25(35)20-14-32-15-20;1-17(2)38(34,35)32-13-11-20(12-14-32)33-16-22(23-5-4-6-24(29-23)27(28)36)21-9-7-19(15-25(21)33)8-10-26-31-30-18(3)37-26;1-16-31-32-24(38-16)8-6-17-5-7-21-22(18-3-2-4-19(14-18)25(30)37)15-34(23(21)13-17)20-9-11-33(12-10-20)39(35,36)26(27,28)29;/h1-4,6,14-15,17,21,24,33-34H,5,7-13,16H2,(H2,32,40);1-4,6,12-13,16,20-21,32H,5,7-11,14-15H2,(H2,31,38);4-7,9,15-17,20H,8,10-14H2,1-3H3,(H2,28,36);2-5,7,13-15,20H,6,8-12H2,1H3,(H2,30,37);1H
InChIKeyGKSOORYFPKBFSY-UHFFFAOYSA-N
XLogP18.10
TPSA408.00 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds31
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002385.38
LogP ≤ 518.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;6-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]pyridine-2-carbothioamide;3-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;3-[6-(3-oxo-3-piperazin-2-ylpropyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;6-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]pyridine-2-carbothioamide;3-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;3-[6-(3-oxo-3-piperazin-2-ylpropyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;hydrochloride?
The IUPAC name of 3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;6-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]pyridine-2-carbothioamide;3-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;3-[6-(3-oxo-3-piperazin-2-ylpropyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;hydrochloride (CID 158249569) is 3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;6-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]pyridine-2-carbothioamide;3-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;3-[6-(3-oxo-3-piperazin-2-ylpropyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;hydrochloride.
What is the SMILES notation for 3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;6-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]pyridine-2-carbothioamide;3-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;3-[6-(3-oxo-3-piperazin-2-ylpropyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;hydrochloride?
The canonical SMILES for 3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;6-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]pyridine-2-carbothioamide;3-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;3-[6-(3-oxo-3-piperazin-2-ylpropyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;hydrochloride is Cc1nnc(CCc2ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)s1.Cc1nnc(CCc2ccc3c(-c4cccc(C(N)=S)n4)cn(C4CCN(S(=O)(=O)C(C)C)CC4)c3c2)s1.Cl.NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CCC(=O)C4CNC4)ccc23)c1.NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CCC(=O)C4CNCCN4)ccc23)c1.
What is the InChIKey of 3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;6-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]pyridine-2-carbothioamide;3-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;3-[6-(3-oxo-3-piperazin-2-ylpropyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;hydrochloride?
The InChIKey is GKSOORYFPKBFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O3S2.C27H29F3N4O3S2.C27H32N6O2S3.C26H26F3N5O2S3.ClH/c29-28(30,31)41(38,39)35-12-8-21(9-13-35)36-17-23(19-2-1-3-20(15-19)27(32)40)22-6-4-18(14-25(22)36)5-7-26(37)24-16-33-10-11-34-24;28-27(29,30)39(36,37)33-10-8-21(9-11-33)34-16-23(18-2-1-3-19(13-18)26(31)38)22-6-4-17(12-24(22)34)5-7-25(35)20-14-32-15-20;1-17(2)38(34,35)32-13-11-20(12-14-32)33-16-22(23-5-4-6-24(29-23)27(28)36)21-9-7-19(15-25(21)33)8-10-26-31-30-18(3)37-26;1-16-31-32-24(38-16)8-6-17-5-7-21-22(18-3-2-4-19(14-18)25(30)37)15-34(23(21)13-17)20-9-11-33(12-10-20)39(35,36)26(27,28)29;/h1-4,6,14-15,17,21,24,33-34H,5,7-13,16H2,(H2,32,40);1-4,6,12-13,16,20-21,32H,5,7-11,14-15H2,(H2,31,38);4-7,9,15-17,20H,8,10-14H2,1-3H3,(H2,28,36);2-5,7,13-15,20H,6,8-12H2,1H3,(H2,30,37);1H.
What are the key properties of 3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;6-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]pyridine-2-carbothioamide;3-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;3-[6-(3-oxo-3-piperazin-2-ylpropyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;hydrochloride?
3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;6-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]pyridine-2-carbothioamide;3-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;3-[6-(3-oxo-3-piperazin-2-ylpropyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;hydrochloride has a molecular weight of 2385.38 g/mol, XLogP of 18.10, 31 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(azetidin-3-yl)-3-oxopropyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;6-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]pyridine-2-carbothioamide;3-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;3-[6-(3-oxo-3-piperazin-2-ylpropyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide;hydrochloride is sourced from PubChem (CID 158249569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).