N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

C26H34N6O4S — CID 44578033

About N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 44578033) has the molecular formula C26H34N6O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• PubChem CID: 44578033
• Molecular Formula: C26H34N6O4S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.24
• IUPAC Name: N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• SMILES: COc1ccc(N/C(=N\[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2sc(C)nc2C)cc1
• InChI: InChI=1S/C26H34N6O4S/c1-17-23(37-18(2)27-17)24(34)30-26(28-19-9-11-20(36-3)12-10-19)29-21-8-4-5-15-32(25(21)35)16-22(33)31-13-6-7-14-31/h9-12,21H,4-8,13-16H2,1-3H3,(H2,28,29,30,34)/t21-/m0/s1
• InChIKey: ISXMTEMSVBFBGA-NRFANRHFSA-N
• XLogP: 2.97
• TPSA: 116.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (CID 44578033) is N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is COc1ccc(N/C(=N\[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2sc(C)nc2C)cc1.

What is the InChIKey of N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

The InChIKey is ISXMTEMSVBFBGA-NRFANRHFSA-N. The full InChI is InChI=1S/C26H34N6O4S/c1-17-23(37-18(2)27-17)24(34)30-26(28-19-9-11-20(36-3)12-10-19)29-21-8-4-5-15-32(25(21)35)16-22(33)31-13-6-7-14-31/h9-12,21H,4-8,13-16H2,1-3H3,(H2,28,29,30,34)/t21-/m0/s1.

What are the key properties of N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 526.66 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 44578033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).