N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-N-hex-1-en-2-yl-1-methylcyclopentane-1-carboxamide

C32H40FN3O3S — CID 142070359

About N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-N-hex-1-en-2-yl-1-methylcyclopentane-1-carboxamide

N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-N-hex-1-en-2-yl-1-methylcyclopentane-1-carboxamide (PubChem CID 142070359) has the molecular formula C32H40FN3O3S and a molecular weight of 565.76 g/mol. Its IUPAC name is N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-N-hex-1-en-2-yl-1-methylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-N-hex-1-en-2-yl-1-methylcyclopentane-1-carboxamide
• PubChem CID: 142070359
• Molecular Formula: C32H40FN3O3S
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.28
• IUPAC Name: N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-N-hex-1-en-2-yl-1-methylcyclopentane-1-carboxamide
• SMILES: C=C(CCCC)N(Cc1ccc(-c2ccc(OC)cc2SNc2noc(C)c2C)cc1F)C(=O)C1(C)CCCC1
• InChI: InChI=1S/C32H40FN3O3S/c1-7-8-11-21(2)36(31(37)32(5)16-9-10-17-32)20-25-13-12-24(18-28(25)33)27-15-14-26(38-6)19-29(27)40-35-30-22(3)23(4)39-34-30/h12-15,18-19H,2,7-11,16-17,20H2,1,3-6H3,(H,34,35)
• InChIKey: OISNXNAJLUNQBB-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.76
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-N-hex-1-en-2-yl-1-methylcyclopentane-1-carboxamide?

The IUPAC name of N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-N-hex-1-en-2-yl-1-methylcyclopentane-1-carboxamide (CID 142070359) is N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-N-hex-1-en-2-yl-1-methylcyclopentane-1-carboxamide.

What is the SMILES notation for N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-N-hex-1-en-2-yl-1-methylcyclopentane-1-carboxamide?

The canonical SMILES for N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-N-hex-1-en-2-yl-1-methylcyclopentane-1-carboxamide is C=C(CCCC)N(Cc1ccc(-c2ccc(OC)cc2SNc2noc(C)c2C)cc1F)C(=O)C1(C)CCCC1.

What is the InChIKey of N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-N-hex-1-en-2-yl-1-methylcyclopentane-1-carboxamide?

The InChIKey is OISNXNAJLUNQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN3O3S/c1-7-8-11-21(2)36(31(37)32(5)16-9-10-17-32)20-25-13-12-24(18-28(25)33)27-15-14-26(38-6)19-29(27)40-35-30-22(3)23(4)39-34-30/h12-15,18-19H,2,7-11,16-17,20H2,1,3-6H3,(H,34,35).

What are the key properties of N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-N-hex-1-en-2-yl-1-methylcyclopentane-1-carboxamide?

N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-N-hex-1-en-2-yl-1-methylcyclopentane-1-carboxamide has a molecular weight of 565.76 g/mol, XLogP of 8.84, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-N-hex-1-en-2-yl-1-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 142070359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).