tert-butyl (4R)-4-[[1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexylsulfanyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

C31H48N4O4S2 — CID 59084274

About tert-butyl (4R)-4-[[1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexylsulfanyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-4-[[1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexylsulfanyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 59084274) has the molecular formula C31H48N4O4S2 and a molecular weight of 604.88 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexylsulfanyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-[[1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexylsulfanyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
• PubChem CID: 59084274
• Molecular Formula: C31H48N4O4S2
• Molecular Weight: 604.88 g/mol
• Exact Mass: 604.31
• IUPAC Name: tert-butyl (4R)-4-[[1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexylsulfanyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)NC(CCSC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C31H48N4O4S2/c1-31(2,3)39-30(38)35-22-40-21-27(35)29(37)33-26(16-19-41-25-12-8-5-9-13-25)28(36)32-24-14-17-34(18-15-24)20-23-10-6-4-7-11-23/h4,6-7,10-11,24-27H,5,8-9,12-22H2,1-3H3,(H,32,36)(H,33,37)/t26?,27-/m0/s1
• InChIKey: IEWNWFIUNKEXKS-GEVKEYJPSA-N
• XLogP: 5.02
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.88
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[[1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexylsulfanyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4R)-4-[[1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexylsulfanyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 59084274) is tert-butyl (4R)-4-[[1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexylsulfanyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

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

The canonical SMILES for tert-butyl (4R)-4-[[1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexylsulfanyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)NC(CCSC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1.

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

The InChIKey is IEWNWFIUNKEXKS-GEVKEYJPSA-N. The full InChI is InChI=1S/C31H48N4O4S2/c1-31(2,3)39-30(38)35-22-40-21-27(35)29(37)33-26(16-19-41-25-12-8-5-9-13-25)28(36)32-24-14-17-34(18-15-24)20-23-10-6-4-7-11-23/h4,6-7,10-11,24-27H,5,8-9,12-22H2,1-3H3,(H,32,36)(H,33,37)/t26?,27-/m0/s1.

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

tert-butyl (4R)-4-[[1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexylsulfanyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 604.88 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-[[1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexylsulfanyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 59084274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).