3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxypentyl)cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

C33H47ClN2O3S — CID 142442954

About 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxypentyl)cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxypentyl)cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (PubChem CID 142442954) has the molecular formula C33H47ClN2O3S and a molecular weight of 587.27 g/mol. Its IUPAC name is 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxypentyl)cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

Molecular Properties

• Compound Name: 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxypentyl)cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• PubChem CID: 142442954
• Molecular Formula: C33H47ClN2O3S
• Molecular Weight: 587.27 g/mol
• Exact Mass: 586.30
• IUPAC Name: 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxypentyl)cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• SMILES: C=S(NC(=O)c1ccc2c(c1)N(CC1CCC1C(O)CCCC)CC(c1ccc(Cl)cc1CCC)CO2)C(C)C
• InChI: InChI=1S/C33H47ClN2O3S/c1-6-8-10-31(37)29-14-11-25(29)19-36-20-26(28-15-13-27(34)17-23(28)9-7-2)21-39-32-16-12-24(18-30(32)36)33(38)35-40(5)22(3)4/h12-13,15-18,22,25-26,29,31,37H,5-11,14,19-21H2,1-4H3,(H,35,38)
• InChIKey: KTERNKFIMXNBCJ-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.27
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxypentyl)cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The IUPAC name of 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxypentyl)cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (CID 142442954) is 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxypentyl)cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

What is the SMILES notation for 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxypentyl)cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The canonical SMILES for 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxypentyl)cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is C=S(NC(=O)c1ccc2c(c1)N(CC1CCC1C(O)CCCC)CC(c1ccc(Cl)cc1CCC)CO2)C(C)C.

What is the InChIKey of 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxypentyl)cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The InChIKey is KTERNKFIMXNBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47ClN2O3S/c1-6-8-10-31(37)29-14-11-25(29)19-36-20-26(28-15-13-27(34)17-23(28)9-7-2)21-39-32-16-12-24(18-30(32)36)33(38)35-40(5)22(3)4/h12-13,15-18,22,25-26,29,31,37H,5-11,14,19-21H2,1-4H3,(H,35,38).

What are the key properties of 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxypentyl)cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxypentyl)cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide has a molecular weight of 587.27 g/mol, XLogP of 7.61, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxypentyl)cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is sourced from PubChem (CID 142442954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).