N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-cyclopentylsulfonyl-1,3-thiazolidine-4-carboxamide;hydrochloride

C31H49ClN4O4S3 — CID 69211617

About N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-cyclopentylsulfonyl-1,3-thiazolidine-4-carboxamide;hydrochloride

N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-cyclopentylsulfonyl-1,3-thiazolidine-4-carboxamide;hydrochloride (PubChem CID 69211617) has the molecular formula C31H49ClN4O4S3 and a molecular weight of 673.41 g/mol. Its IUPAC name is N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-cyclopentylsulfonyl-1,3-thiazolidine-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-cyclopentylsulfonyl-1,3-thiazolidine-4-carboxamide;hydrochloride
• PubChem CID: 69211617
• Molecular Formula: C31H49ClN4O4S3
• Molecular Weight: 673.41 g/mol
• Exact Mass: 672.26
• IUPAC Name: N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-cyclopentylsulfonyl-1,3-thiazolidine-4-carboxamide;hydrochloride
• SMILES: Cl.O=C(N[C@@H](CSCC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1)C1CSCN1S(=O)(=O)C1CCCC1
• InChI: InChI=1S/C31H48N4O4S3.ClH/c36-30(32-26-15-17-34(18-16-26)19-24-9-3-1-4-10-24)28(21-40-20-25-11-5-2-6-12-25)33-31(37)29-22-41-23-35(29)42(38,39)27-13-7-8-14-27;/h1,3-4,9-10,25-29H,2,5-8,11-23H2,(H,32,36)(H,33,37);1H/t28-,29?;/m0./s1
• InChIKey: POYNKLVJNKNTES-MKSHZDIXSA-N
• XLogP: 4.63
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.41
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-cyclopentylsulfonyl-1,3-thiazolidine-4-carboxamide;hydrochloride?

The IUPAC name of N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-cyclopentylsulfonyl-1,3-thiazolidine-4-carboxamide;hydrochloride (CID 69211617) is N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-cyclopentylsulfonyl-1,3-thiazolidine-4-carboxamide;hydrochloride.

What is the SMILES notation for N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-cyclopentylsulfonyl-1,3-thiazolidine-4-carboxamide;hydrochloride?

The canonical SMILES for N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-cyclopentylsulfonyl-1,3-thiazolidine-4-carboxamide;hydrochloride is Cl.O=C(N[C@@H](CSCC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1)C1CSCN1S(=O)(=O)C1CCCC1.

What is the InChIKey of N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-cyclopentylsulfonyl-1,3-thiazolidine-4-carboxamide;hydrochloride?

The InChIKey is POYNKLVJNKNTES-MKSHZDIXSA-N. The full InChI is InChI=1S/C31H48N4O4S3.ClH/c36-30(32-26-15-17-34(18-16-26)19-24-9-3-1-4-10-24)28(21-40-20-25-11-5-2-6-12-25)33-31(37)29-22-41-23-35(29)42(38,39)27-13-7-8-14-27;/h1,3-4,9-10,25-29H,2,5-8,11-23H2,(H,32,36)(H,33,37);1H/t28-,29?;/m0./s1.

What are the key properties of N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-cyclopentylsulfonyl-1,3-thiazolidine-4-carboxamide;hydrochloride?

N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-cyclopentylsulfonyl-1,3-thiazolidine-4-carboxamide;hydrochloride has a molecular weight of 673.41 g/mol, XLogP of 4.63, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-cyclopentylsulfonyl-1,3-thiazolidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 69211617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).