tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrobromide

C31H49BrN4O3S2 — CID 87782466

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

tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrobromide (PubChem CID 87782466) has the molecular formula C31H49BrN4O3S2 and a molecular weight of 669.80 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrobromide.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrobromide
• PubChem CID: 87782466
• Molecular Formula: C31H49BrN4O3S2
• Molecular Weight: 669.80 g/mol
• Exact Mass: 668.24
• IUPAC Name: tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrobromide
• SMILES: Br.CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@H](CCC1CCCCC1)C(=S)NC1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C31H48N4O3S2.BrH/c1-31(2,3)38-30(37)35-22-40-21-27(35)28(36)33-26(15-14-23-10-6-4-7-11-23)29(39)32-25-16-18-34(19-17-25)20-24-12-8-5-9-13-24;/h5,8-9,12-13,23,25-27H,4,6-7,10-11,14-22H2,1-3H3,(H,32,39)(H,33,36);1H/t26-,27+;/m1./s1
• InChIKey: ZECCZAUQOZGJEA-OUPRKWGVSA-N
• XLogP: 6.30
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.80
LogP ≤ 5	6.30
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 tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrobromide?

The IUPAC name of tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrobromide (CID 87782466) is tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrobromide.

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

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

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

The InChIKey is ZECCZAUQOZGJEA-OUPRKWGVSA-N. The full InChI is InChI=1S/C31H48N4O3S2.BrH/c1-31(2,3)38-30(37)35-22-40-21-27(35)28(36)33-26(15-14-23-10-6-4-7-11-23)29(39)32-25-16-18-34(19-17-25)20-24-12-8-5-9-13-24;/h5,8-9,12-13,23,25-27H,4,6-7,10-11,14-22H2,1-3H3,(H,32,39)(H,33,36);1H/t26-,27+;/m1./s1.

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

tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrobromide has a molecular weight of 669.80 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrobromide is sourced from PubChem (CID 87782466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).