N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

C25H32N4O2S2 — CID 160860540

About N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 160860540) has the molecular formula C25H32N4O2S2 and a molecular weight of 484.69 g/mol. Its IUPAC name is N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
• PubChem CID: 160860540
• Molecular Formula: C25H32N4O2S2
• Molecular Weight: 484.69 g/mol
• Exact Mass: 484.20
• IUPAC Name: N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCC4CCCCC4)s3)C2)cc1
• InChI: InChI=1S/C25H32N4O2S2/c1-2-22(30)27-20-12-10-19(11-13-20)24(31)29-14-6-9-21(16-29)28-25-26-15-23(33-25)32-17-18-7-4-3-5-8-18/h2,10-13,15,18,21H,1,3-9,14,16-17H2,(H,26,28)(H,27,30)/t21-/m1/s1
• InChIKey: HGXUGOOHXNLSMO-OAQYLSRUSA-N
• XLogP: 5.66
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.69
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 160860540) is N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCC4CCCCC4)s3)C2)cc1.

What is the InChIKey of N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The InChIKey is HGXUGOOHXNLSMO-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H32N4O2S2/c1-2-22(30)27-20-12-10-19(11-13-20)24(31)29-14-6-9-21(16-29)28-25-26-15-23(33-25)32-17-18-7-4-3-5-8-18/h2,10-13,15,18,21H,1,3-9,14,16-17H2,(H,26,28)(H,27,30)/t21-/m1/s1.

What are the key properties of N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 484.69 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 160860540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).