N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enamide

C25H31N5O4S3 — CID 137358500

About N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enamide

N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enamide (PubChem CID 137358500) has the molecular formula C25H31N5O4S3 and a molecular weight of 561.76 g/mol. Its IUPAC name is N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enamide
• PubChem CID: 137358500
• Molecular Formula: C25H31N5O4S3
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.15
• IUPAC Name: N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
• InChI: InChI=1S/C25H31N5O4S3/c1-5-21(31)28-17-8-10-19(11-9-17)37(32,33)30-12-6-7-18(15-30)29-24-27-14-23(36-24)35-16-22-26-13-20(34-22)25(2,3)4/h5,8-11,13-14,18H,1,6-7,12,15-16H2,2-4H3,(H,27,29)(H,28,31)
• InChIKey: AYHWTHWMLDRSHF-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 117.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enamide?

The IUPAC name of N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enamide (CID 137358500) is N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enamide?

The canonical SMILES for N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.

What is the InChIKey of N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enamide?

The InChIKey is AYHWTHWMLDRSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S3/c1-5-21(31)28-17-8-10-19(11-9-17)37(32,33)30-12-6-7-18(15-30)29-24-27-14-23(36-24)35-16-22-26-13-20(34-22)25(2,3)4/h5,8-11,13-14,18H,1,6-7,12,15-16H2,2-4H3,(H,27,29)(H,28,31).

What are the key properties of N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enamide?

N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enamide has a molecular weight of 561.76 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 137358500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).