tert-butyl (4R)-4-[[(E)-3-[(1-benzylpiperidin-4-yl)amino]-1-(cyclohexylmethylsulfanyl)-3-oxoprop-1-en-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

C31H46N4O4S2 — CID 142170304

About tert-butyl (4R)-4-[[(E)-3-[(1-benzylpiperidin-4-yl)amino]-1-(cyclohexylmethylsulfanyl)-3-oxoprop-1-en-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-4-[[(E)-3-[(1-benzylpiperidin-4-yl)amino]-1-(cyclohexylmethylsulfanyl)-3-oxoprop-1-en-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 142170304) has the molecular formula C31H46N4O4S2 and a molecular weight of 602.87 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(E)-3-[(1-benzylpiperidin-4-yl)amino]-1-(cyclohexylmethylsulfanyl)-3-oxoprop-1-en-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-[[(E)-3-[(1-benzylpiperidin-4-yl)amino]-1-(cyclohexylmethylsulfanyl)-3-oxoprop-1-en-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
• PubChem CID: 142170304
• Molecular Formula: C31H46N4O4S2
• Molecular Weight: 602.87 g/mol
• Exact Mass: 602.30
• IUPAC Name: tert-butyl (4R)-4-[[(E)-3-[(1-benzylpiperidin-4-yl)amino]-1-(cyclohexylmethylsulfanyl)-3-oxoprop-1-en-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N/C(=C/SCC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C31H46N4O4S2/c1-31(2,3)39-30(38)35-22-41-21-27(35)29(37)33-26(20-40-19-24-12-8-5-9-13-24)28(36)32-25-14-16-34(17-15-25)18-23-10-6-4-7-11-23/h4,6-7,10-11,20,24-25,27H,5,8-9,12-19,21-22H2,1-3H3,(H,32,36)(H,33,37)/b26-20+/t27-/m0/s1
• InChIKey: IHSKIMGHNQFUEF-YOIXRZRBSA-N
• XLogP: 5.35
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.87
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (4R)-4-[[(E)-3-[(1-benzylpiperidin-4-yl)amino]-1-(cyclohexylmethylsulfanyl)-3-oxoprop-1-en-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 142170304) is tert-butyl (4R)-4-[[(E)-3-[(1-benzylpiperidin-4-yl)amino]-1-(cyclohexylmethylsulfanyl)-3-oxoprop-1-en-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

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

The canonical SMILES for tert-butyl (4R)-4-[[(E)-3-[(1-benzylpiperidin-4-yl)amino]-1-(cyclohexylmethylsulfanyl)-3-oxoprop-1-en-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N/C(=C/SCC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1.

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

The InChIKey is IHSKIMGHNQFUEF-YOIXRZRBSA-N. The full InChI is InChI=1S/C31H46N4O4S2/c1-31(2,3)39-30(38)35-22-41-21-27(35)29(37)33-26(20-40-19-24-12-8-5-9-13-24)28(36)32-25-14-16-34(17-15-25)18-23-10-6-4-7-11-23/h4,6-7,10-11,20,24-25,27H,5,8-9,12-19,21-22H2,1-3H3,(H,32,36)(H,33,37)/b26-20+/t27-/m0/s1.

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

tert-butyl (4R)-4-[[(E)-3-[(1-benzylpiperidin-4-yl)amino]-1-(cyclohexylmethylsulfanyl)-3-oxoprop-1-en-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 602.87 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-[[(E)-3-[(1-benzylpiperidin-4-yl)amino]-1-(cyclohexylmethylsulfanyl)-3-oxoprop-1-en-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 142170304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).