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

C32H49N5O3S2 — CID 87736566

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

(4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 87736566) has the molecular formula C32H49N5O3S2 and a molecular weight of 615.91 g/mol. Its IUPAC name is (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]-3-(2-morpholin-4-yl-2-oxoethyl)-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-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-4-carboxamide
• PubChem CID: 87736566
• Molecular Formula: C32H49N5O3S2
• Molecular Weight: 615.91 g/mol
• Exact Mass: 615.33
• IUPAC Name: (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-4-carboxamide
• SMILES: O=C(N[C@H](CCC1CCCCC1)C(=S)NC1CCN(Cc2ccccc2)CC1)[C@@H]1CSCN1CC(=O)N1CCOCC1
• InChI: InChI=1S/C32H49N5O3S2/c38-30(36-17-19-40-20-18-36)22-37-24-42-23-29(37)31(39)34-28(12-11-25-7-3-1-4-8-25)32(41)33-27-13-15-35(16-14-27)21-26-9-5-2-6-10-26/h2,5-6,9-10,25,27-29H,1,3-4,7-8,11-24H2,(H,33,41)(H,34,39)/t28-,29+/m1/s1
• InChIKey: OGSGUDCAVXTEEE-WDYNHAJCSA-N
• XLogP: 3.65
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.91
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2-morpholin-4-yl-2-oxoethyl)-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-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-4-carboxamide (CID 87736566) is (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]-3-(2-morpholin-4-yl-2-oxoethyl)-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-(2-morpholin-4-yl-2-oxoethyl)-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-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-4-carboxamide is O=C(N[C@H](CCC1CCCCC1)C(=S)NC1CCN(Cc2ccccc2)CC1)[C@@H]1CSCN1CC(=O)N1CCOCC1.

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

The InChIKey is OGSGUDCAVXTEEE-WDYNHAJCSA-N. The full InChI is InChI=1S/C32H49N5O3S2/c38-30(36-17-19-40-20-18-36)22-37-24-42-23-29(37)31(39)34-28(12-11-25-7-3-1-4-8-25)32(41)33-27-13-15-35(16-14-27)21-26-9-5-2-6-10-26/h2,5-6,9-10,25,27-29H,1,3-4,7-8,11-24H2,(H,33,41)(H,34,39)/t28-,29+/m1/s1.

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

(4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 615.91 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 87736566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).