2,4-dimethoxy-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide

C29H35N3O6S — CID 45225585

About 2,4-dimethoxy-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide

2,4-dimethoxy-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide (PubChem CID 45225585) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dimethoxy-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
• PubChem CID: 45225585
• Molecular Formula: C29H35N3O6S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.22
• IUPAC Name: 2,4-dimethoxy-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
• SMILES: COc1ccc(C(=O)N(Cc2ccc(OCCc3scnc3C)c(OC)c2)[C@H]2CCCCNC2=O)c(OC)c1
• InChI: InChI=1S/C29H35N3O6S/c1-19-27(39-18-31-19)12-14-38-24-11-8-20(15-26(24)37-4)17-32(23-7-5-6-13-30-28(23)33)29(34)22-10-9-21(35-2)16-25(22)36-3/h8-11,15-16,18,23H,5-7,12-14,17H2,1-4H3,(H,30,33)/t23-/m0/s1
• InChIKey: BANJVMVWHOWGRH-QHCPKHFHSA-N
• XLogP: 4.41
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide?

The IUPAC name of 2,4-dimethoxy-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide (CID 45225585) is 2,4-dimethoxy-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide.

What is the SMILES notation for 2,4-dimethoxy-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide?

The canonical SMILES for 2,4-dimethoxy-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide is COc1ccc(C(=O)N(Cc2ccc(OCCc3scnc3C)c(OC)c2)[C@H]2CCCCNC2=O)c(OC)c1.

What is the InChIKey of 2,4-dimethoxy-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide?

The InChIKey is BANJVMVWHOWGRH-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-19-27(39-18-31-19)12-14-38-24-11-8-20(15-26(24)37-4)17-32(23-7-5-6-13-30-28(23)33)29(34)22-10-9-21(35-2)16-25(22)36-3/h8-11,15-16,18,23H,5-7,12-14,17H2,1-4H3,(H,30,33)/t23-/m0/s1.

What are the key properties of 2,4-dimethoxy-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide?

2,4-dimethoxy-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide has a molecular weight of 553.68 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethoxy-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide is sourced from PubChem (CID 45225585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).