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

C31H36N4O5S — CID 45237714

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

N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 45237714) has the molecular formula C31H36N4O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 45237714
• Molecular Formula: C31H36N4O5S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.24
• IUPAC Name: N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: COc1cc(CN(C(=O)c2cccc(N3CCCC3=O)c2)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C
• InChI: InChI=1S/C31H36N4O5S/c1-21-28(41-20-33-21)13-16-40-26-12-11-22(17-27(26)39-2)19-35(25-9-3-4-14-32-30(25)37)31(38)23-7-5-8-24(18-23)34-15-6-10-29(34)36/h5,7-8,11-12,17-18,20,25H,3-4,6,9-10,13-16,19H2,1-2H3,(H,32,37)/t25-/m0/s1
• InChIKey: CLRVCDFRYLGCIR-VWLOTQADSA-N
• XLogP: 4.52
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxopyrrolidin-1-yl)benzamide (CID 45237714) is N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxopyrrolidin-1-yl)benzamide.

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

The canonical SMILES for N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxopyrrolidin-1-yl)benzamide is COc1cc(CN(C(=O)c2cccc(N3CCCC3=O)c2)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C.

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

The InChIKey is CLRVCDFRYLGCIR-VWLOTQADSA-N. The full InChI is InChI=1S/C31H36N4O5S/c1-21-28(41-20-33-21)13-16-40-26-12-11-22(17-27(26)39-2)19-35(25-9-3-4-14-32-30(25)37)31(38)23-7-5-8-24(18-23)34-15-6-10-29(34)36/h5,7-8,11-12,17-18,20,25H,3-4,6,9-10,13-16,19H2,1-2H3,(H,32,37)/t25-/m0/s1.

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

N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 576.72 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 45237714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).