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

C26H33N5O4S — CID 42441172

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

N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-2-(5-methylpyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]acetamide (PubChem CID 42441172) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-2-(5-methylpyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-2-(5-methylpyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
• PubChem CID: 42441172
• Molecular Formula: C26H33N5O4S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.23
• IUPAC Name: N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-2-(5-methylpyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
• SMILES: COc1cc(CN(C(=O)Cn2nccc2C)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C
• InChI: InChI=1S/C26H33N5O4S/c1-18-9-12-29-31(18)16-25(32)30(21-6-4-5-11-27-26(21)33)15-20-7-8-22(23(14-20)34-3)35-13-10-24-19(2)28-17-36-24/h7-9,12,14,17,21H,4-6,10-11,13,15-16H2,1-3H3,(H,27,33)/t21-/m0/s1
• InChIKey: VMXPRCKZUULZHY-NRFANRHFSA-N
• XLogP: 3.28
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-2-(5-methylpyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]acetamide (CID 42441172) is N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-2-(5-methylpyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]acetamide.

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

The canonical SMILES for N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-2-(5-methylpyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]acetamide is COc1cc(CN(C(=O)Cn2nccc2C)[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]-2-(5-methylpyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]acetamide?

The InChIKey is VMXPRCKZUULZHY-NRFANRHFSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-18-9-12-29-31(18)16-25(32)30(21-6-4-5-11-27-26(21)33)15-20-7-8-22(23(14-20)34-3)35-13-10-24-19(2)28-17-36-24/h7-9,12,14,17,21H,4-6,10-11,13,15-16H2,1-3H3,(H,27,33)/t21-/m0/s1.

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

N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-2-(5-methylpyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]acetamide has a molecular weight of 511.65 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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]-2-(5-methylpyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]acetamide is sourced from PubChem (CID 42441172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).