2-methylpropyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

C31H48N4O3S2 — CID 87781090

About 2-methylpropyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

2-methylpropyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 87781090) has the molecular formula C31H48N4O3S2 and a molecular weight of 588.88 g/mol. Its IUPAC name is 2-methylpropyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
• PubChem CID: 87781090
• Molecular Formula: C31H48N4O3S2
• Molecular Weight: 588.88 g/mol
• Exact Mass: 588.32
• IUPAC Name: 2-methylpropyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
• SMILES: CC(C)COC(=O)N1CSC[C@H]1C(=O)N[C@H](CCC1CCCCC1)C(=S)NC1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C31H48N4O3S2/c1-23(2)20-38-31(37)35-22-40-21-28(35)29(36)33-27(14-13-24-9-5-3-6-10-24)30(39)32-26-15-17-34(18-16-26)19-25-11-7-4-8-12-25/h4,7-8,11-12,23-24,26-28H,3,5-6,9-10,13-22H2,1-2H3,(H,32,39)(H,33,36)/t27-,28+/m1/s1
• InChIKey: BPOFRAZVCTYHSM-IZLXSDGUSA-N
• XLogP: 5.58
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.88
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
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 2-methylpropyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?

The IUPAC name of 2-methylpropyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 87781090) is 2-methylpropyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

What is the SMILES notation for 2-methylpropyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?

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

What is the InChIKey of 2-methylpropyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?

The InChIKey is BPOFRAZVCTYHSM-IZLXSDGUSA-N. The full InChI is InChI=1S/C31H48N4O3S2/c1-23(2)20-38-31(37)35-22-40-21-28(35)29(36)33-27(14-13-24-9-5-3-6-10-24)30(39)32-26-15-17-34(18-16-26)19-25-11-7-4-8-12-25/h4,7-8,11-12,23-24,26-28H,3,5-6,9-10,13-22H2,1-2H3,(H,32,39)(H,33,36)/t27-,28+/m1/s1.

What are the key properties of 2-methylpropyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?

2-methylpropyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 588.88 g/mol, XLogP of 5.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 87781090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).