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

C30H47ClN4O3S2 — CID 21352132

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

(4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide;hydrochloride (PubChem CID 21352132) has the molecular formula C30H47ClN4O3S2 and a molecular weight of 611.32 g/mol. Its IUPAC name is (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide;hydrochloride
• PubChem CID: 21352132
• Molecular Formula: C30H47ClN4O3S2
• Molecular Weight: 611.32 g/mol
• Exact Mass: 610.28
• IUPAC Name: (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide;hydrochloride
• SMILES: CC(C)C(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1.Cl
• InChI: InChI=1S/C30H46N4O3S2.ClH/c1-22(2)30(37)34-21-39-20-27(34)29(36)32-26(19-38-18-24-11-7-4-8-12-24)28(35)31-25-13-15-33(16-14-25)17-23-9-5-3-6-10-23;/h3,5-6,9-10,22,24-27H,4,7-8,11-21H2,1-2H3,(H,31,35)(H,32,36);1H/t26-,27-;/m0./s1
• InChIKey: JEGWZRXJUCUTRG-WMXJXTQLSA-N
• XLogP: 4.54
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.32
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide;hydrochloride (CID 21352132) is (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide;hydrochloride.

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

The canonical SMILES for (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide;hydrochloride is CC(C)C(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1.Cl.

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

The InChIKey is JEGWZRXJUCUTRG-WMXJXTQLSA-N. The full InChI is InChI=1S/C30H46N4O3S2.ClH/c1-22(2)30(37)34-21-39-20-27(34)29(36)32-26(19-38-18-24-11-7-4-8-12-24)28(35)31-25-13-15-33(16-14-25)17-23-9-5-3-6-10-23;/h3,5-6,9-10,22,24-27H,4,7-8,11-21H2,1-2H3,(H,31,35)(H,32,36);1H/t26-,27-;/m0./s1.

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

(4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide;hydrochloride has a molecular weight of 611.32 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 21352132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).