N-(3-aminopropyl)-4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide

C29H32N4O3S — CID 11692060

About N-(3-aminopropyl)-4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide

N-(3-aminopropyl)-4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide (PubChem CID 11692060) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide
• PubChem CID: 11692060
• Molecular Formula: C29H32N4O3S
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.22
• IUPAC Name: N-(3-aminopropyl)-4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide
• SMILES: COc1ccccc1-c1csc(N(CCOc2ccccc2)Cc2ccc(C(=O)NCCCN)cc2)n1
• InChI: InChI=1S/C29H32N4O3S/c1-35-27-11-6-5-10-25(27)26-21-37-29(32-26)33(18-19-36-24-8-3-2-4-9-24)20-22-12-14-23(15-13-22)28(34)31-17-7-16-30/h2-6,8-15,21H,7,16-20,30H2,1H3,(H,31,34)
• InChIKey: XUTKZVXIDKTYGW-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 89.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide?

The IUPAC name of N-(3-aminopropyl)-4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide (CID 11692060) is N-(3-aminopropyl)-4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide.

What is the SMILES notation for N-(3-aminopropyl)-4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide?

The canonical SMILES for N-(3-aminopropyl)-4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide is COc1ccccc1-c1csc(N(CCOc2ccccc2)Cc2ccc(C(=O)NCCCN)cc2)n1.

What is the InChIKey of N-(3-aminopropyl)-4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide?

The InChIKey is XUTKZVXIDKTYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-35-27-11-6-5-10-25(27)26-21-37-29(32-26)33(18-19-36-24-8-3-2-4-9-24)20-22-12-14-23(15-13-22)28(34)31-17-7-16-30/h2-6,8-15,21H,7,16-20,30H2,1H3,(H,31,34).

What are the key properties of N-(3-aminopropyl)-4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide?

N-(3-aminopropyl)-4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide has a molecular weight of 516.67 g/mol, XLogP of 4.98, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide is sourced from PubChem (CID 11692060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).