(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carbothioamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(1-hydroxycyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-quinolin-8-ylpentyl]piperidine-1-carboxamide

C115H186Cl3N13O13S — CID 158221113

About (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carbothioamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(1-hydroxycyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-quinolin-8-ylpentyl]piperidine-1-carboxamide

(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carbothioamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(1-hydroxycyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-quinolin-8-ylpentyl]piperidine-1-carboxamide (PubChem CID 158221113) has the molecular formula C115H186Cl3N13O13S and a molecular weight of 2097.26 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carbothioamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(1-hydroxycyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-quinolin-8-ylpentyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carbothioamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(1-hydroxycyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-quinolin-8-ylpentyl]piperidine-1-carboxamide
• PubChem CID: 158221113
• Molecular Formula: C115H186Cl3N13O13S
• Molecular Weight: 2097.26 g/mol
• Exact Mass: 2094.31
• IUPAC Name: (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carbothioamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(1-hydroxycyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-quinolin-8-ylpentyl]piperidine-1-carboxamide
• SMILES: CNC[C@H](CC1(O)CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1.CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc3cccnc23)C1.CNC[C@H](CC1CCCCC1)NC(=S)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1.CN[C@H](CNC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1)CC1(O)CCCCC1
• InChI: InChI=1S/C31H48N4O3.2C28H46ClN3O4.C28H46ClN3O2S/c1-32-22-27(21-24-11-4-3-5-12-24)34-30(36)35-19-10-15-26(23-35)31(37,17-6-7-20-38-2)28-16-8-13-25-14-9-18-33-29(25)28;1-30-25(19-27(34)13-4-3-5-14-27)20-31-26(33)32-16-9-11-23(21-32)28(35,15-6-7-17-36-2)22-10-8-12-24(29)18-22;1-30-20-25(19-27(34)13-4-3-5-14-27)31-26(33)32-16-9-11-23(21-32)28(35,15-6-7-17-36-2)22-10-8-12-24(29)18-22;1-30-20-26(18-22-10-4-3-5-11-22)31-27(35)32-16-9-13-24(21-32)28(33,15-6-7-17-34-2)23-12-8-14-25(29)19-23/h8-9,13-14,16,18,24,26-27,32,37H,3-7,10-12,15,17,19-23H2,1-2H3,(H,34,36);2*8,10,12,18,23,25,30,34-35H,3-7,9,11,13-17,19-21H2,1-2H3,(H,31,33);8,12,14,19,22,24,26,30,33H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,35)/t26-,27+,31+;2*23-,25+,28-;24-,26+,28-/m1111/s1
• InChIKey: GDGFUNWJESMNLI-GKCOOVPWSA-N
• XLogP: 19.59
• TPSA: 331.60 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 48
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2097.26
LogP ≤ 5	19.59
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carbothioamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(1-hydroxycyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-quinolin-8-ylpentyl]piperidine-1-carboxamide?

The IUPAC name of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carbothioamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(1-hydroxycyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-quinolin-8-ylpentyl]piperidine-1-carboxamide (CID 158221113) is (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carbothioamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(1-hydroxycyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-quinolin-8-ylpentyl]piperidine-1-carboxamide.

What is the SMILES notation for (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carbothioamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(1-hydroxycyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-quinolin-8-ylpentyl]piperidine-1-carboxamide?

The canonical SMILES for (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carbothioamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(1-hydroxycyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-quinolin-8-ylpentyl]piperidine-1-carboxamide is CNC[C@H](CC1(O)CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1.CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc3cccnc23)C1.CNC[C@H](CC1CCCCC1)NC(=S)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1.CN[C@H](CNC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1)CC1(O)CCCCC1.

What is the InChIKey of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carbothioamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(1-hydroxycyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-quinolin-8-ylpentyl]piperidine-1-carboxamide?

The InChIKey is GDGFUNWJESMNLI-GKCOOVPWSA-N. The full InChI is InChI=1S/C31H48N4O3.2C28H46ClN3O4.C28H46ClN3O2S/c1-32-22-27(21-24-11-4-3-5-12-24)34-30(36)35-19-10-15-26(23-35)31(37,17-6-7-20-38-2)28-16-8-13-25-14-9-18-33-29(25)28;1-30-25(19-27(34)13-4-3-5-14-27)20-31-26(33)32-16-9-11-23(21-32)28(35,15-6-7-17-36-2)22-10-8-12-24(29)18-22;1-30-20-25(19-27(34)13-4-3-5-14-27)31-26(33)32-16-9-11-23(21-32)28(35,15-6-7-17-36-2)22-10-8-12-24(29)18-22;1-30-20-26(18-22-10-4-3-5-11-22)31-27(35)32-16-9-13-24(21-32)28(33,15-6-7-17-34-2)23-12-8-14-25(29)19-23/h8-9,13-14,16,18,24,26-27,32,37H,3-7,10-12,15,17,19-23H2,1-2H3,(H,34,36);2*8,10,12,18,23,25,30,34-35H,3-7,9,11,13-17,19-21H2,1-2H3,(H,31,33);8,12,14,19,22,24,26,30,33H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,35)/t26-,27+,31+;2*23-,25+,28-;24-,26+,28-/m1111/s1.

What are the key properties of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carbothioamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(1-hydroxycyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-quinolin-8-ylpentyl]piperidine-1-carboxamide?

(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carbothioamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(1-hydroxycyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-quinolin-8-ylpentyl]piperidine-1-carboxamide has a molecular weight of 2097.26 g/mol, XLogP of 19.59, 48 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carbothioamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(1-hydroxycyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-quinolin-8-ylpentyl]piperidine-1-carboxamide is sourced from PubChem (CID 158221113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).