(4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]-3-(3-hydroxy-3-methylbutanoyl)-1,3-thiazolidine-4-carboxamide

C31H48N4O3S2 — CID 87736810

About (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]-3-(3-hydroxy-3-methylbutanoyl)-1,3-thiazolidine-4-carboxamide

(4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]-3-(3-hydroxy-3-methylbutanoyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 87736810) has the molecular formula C31H48N4O3S2 and a molecular weight of 588.88 g/mol. Its IUPAC name is (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]-3-(3-hydroxy-3-methylbutanoyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]-3-(3-hydroxy-3-methylbutanoyl)-1,3-thiazolidine-4-carboxamide
• PubChem CID: 87736810
• Molecular Formula: C31H48N4O3S2
• Molecular Weight: 588.88 g/mol
• Exact Mass: 588.32
• IUPAC Name: (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]-3-(3-hydroxy-3-methylbutanoyl)-1,3-thiazolidine-4-carboxamide
• SMILES: CC(C)(O)CC(=O)N1CSC[C@H]1C(=O)N[C@H](CCC1CCCCC1)C(=S)NC1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C31H48N4O3S2/c1-31(2,38)19-28(36)35-22-40-21-27(35)29(37)33-26(14-13-23-9-5-3-6-10-23)30(39)32-25-15-17-34(18-16-25)20-24-11-7-4-8-12-24/h4,7-8,11-12,23,25-27,38H,3,5-6,9-10,13-22H2,1-2H3,(H,32,39)(H,33,37)/t26-,27+/m1/s1
• InChIKey: AMJASMDPHLSQPG-SXOMAYOGSA-N
• XLogP: 4.48
• TPSA: 84.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.88
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]-3-(3-hydroxy-3-methylbutanoyl)-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]-3-(3-hydroxy-3-methylbutanoyl)-1,3-thiazolidine-4-carboxamide (CID 87736810) is (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]-3-(3-hydroxy-3-methylbutanoyl)-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]-3-(3-hydroxy-3-methylbutanoyl)-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]-3-(3-hydroxy-3-methylbutanoyl)-1,3-thiazolidine-4-carboxamide is CC(C)(O)CC(=O)N1CSC[C@H]1C(=O)N[C@H](CCC1CCCCC1)C(=S)NC1CCN(Cc2ccccc2)CC1.

What is the InChIKey of (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]-3-(3-hydroxy-3-methylbutanoyl)-1,3-thiazolidine-4-carboxamide?

The InChIKey is AMJASMDPHLSQPG-SXOMAYOGSA-N. The full InChI is InChI=1S/C31H48N4O3S2/c1-31(2,38)19-28(36)35-22-40-21-27(35)29(37)33-26(14-13-23-9-5-3-6-10-23)30(39)32-25-15-17-34(18-16-25)20-24-11-7-4-8-12-24/h4,7-8,11-12,23,25-27,38H,3,5-6,9-10,13-22H2,1-2H3,(H,32,39)(H,33,37)/t26-,27+/m1/s1.

What are the key properties of (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]-3-(3-hydroxy-3-methylbutanoyl)-1,3-thiazolidine-4-carboxamide?

(4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]-3-(3-hydroxy-3-methylbutanoyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 588.88 g/mol, XLogP of 4.48, 11 rotatable bonds, 3 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]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]-3-(3-hydroxy-3-methylbutanoyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 87736810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).