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

C36H51ClN2O4S3 — CID 142444887

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

3-(4-chloro-2-propylphenyl)-5-[[2-[1-(1,3-dithian-2-yl)-1-hydroxypentyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (PubChem CID 142444887) has the molecular formula C36H51ClN2O4S3 and a molecular weight of 707.47 g/mol. Its IUPAC name is 3-(4-chloro-2-propylphenyl)-5-[[2-[1-(1,3-dithian-2-yl)-1-hydroxypentyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

Molecular Properties

• Compound Name: 3-(4-chloro-2-propylphenyl)-5-[[2-[1-(1,3-dithian-2-yl)-1-hydroxypentyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• PubChem CID: 142444887
• Molecular Formula: C36H51ClN2O4S3
• Molecular Weight: 707.47 g/mol
• Exact Mass: 706.27
• IUPAC Name: 3-(4-chloro-2-propylphenyl)-5-[[2-[1-(1,3-dithian-2-yl)-1-hydroxypentyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• SMILES: CCCCC(O)(C1SCCCS1)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(=O)NS(=O)C(C)C)cc21
• InChI: InChI=1S/C36H51ClN2O4S3/c1-5-7-16-36(41,35-44-17-8-18-45-35)31-14-10-27(31)21-39-22-28(30-13-12-29(37)19-25(30)9-6-2)23-43-33-15-11-26(20-32(33)39)34(40)38-46(42)24(3)4/h11-13,15,19-20,24,27-28,31,35,41H,5-10,14,16-18,21-23H2,1-4H3,(H,38,40)
• InChIKey: JPNJCIALLAYLIT-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.47
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(4-chloro-2-propylphenyl)-5-[[2-[1-(1,3-dithian-2-yl)-1-hydroxypentyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (CID 142444887) is 3-(4-chloro-2-propylphenyl)-5-[[2-[1-(1,3-dithian-2-yl)-1-hydroxypentyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

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

The canonical SMILES for 3-(4-chloro-2-propylphenyl)-5-[[2-[1-(1,3-dithian-2-yl)-1-hydroxypentyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is CCCCC(O)(C1SCCCS1)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(=O)NS(=O)C(C)C)cc21.

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

The InChIKey is JPNJCIALLAYLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51ClN2O4S3/c1-5-7-16-36(41,35-44-17-8-18-45-35)31-14-10-27(31)21-39-22-28(30-13-12-29(37)19-25(30)9-6-2)23-43-33-15-11-26(20-32(33)39)34(40)38-46(42)24(3)4/h11-13,15,19-20,24,27-28,31,35,41H,5-10,14,16-18,21-23H2,1-4H3,(H,38,40).

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

3-(4-chloro-2-propylphenyl)-5-[[2-[1-(1,3-dithian-2-yl)-1-hydroxypentyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide has a molecular weight of 707.47 g/mol, XLogP of 8.22, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-2-propylphenyl)-5-[[2-[1-(1,3-dithian-2-yl)-1-hydroxypentyl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is sourced from PubChem (CID 142444887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).