N-[N'-[[4-[[2-(benzylamino)acetyl]amino]-3-chloro-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide

C30H31ClN6O3S — CID 71457168

About N-[N'-[[4-[[2-(benzylamino)acetyl]amino]-3-chloro-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide

N-[N'-[[4-[[2-(benzylamino)acetyl]amino]-3-chloro-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide (PubChem CID 71457168) has the molecular formula C30H31ClN6O3S and a molecular weight of 591.14 g/mol. Its IUPAC name is N-[N'-[[4-[[2-(benzylamino)acetyl]amino]-3-chloro-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[N'-[[4-[[2-(benzylamino)acetyl]amino]-3-chloro-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
• PubChem CID: 71457168
• Molecular Formula: C30H31ClN6O3S
• Molecular Weight: 591.14 g/mol
• Exact Mass: 590.19
• IUPAC Name: N-[N'-[[4-[[2-(benzylamino)acetyl]amino]-3-chloro-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
• SMILES: COc1ccc(-c2nsc(C)c2C(=O)N/C(N)=N/Cc2cc(C)c(NC(=O)CNCc3ccccc3)c(Cl)c2)cc1
• InChI: InChI=1S/C30H31ClN6O3S/c1-18-13-21(14-24(31)27(18)35-25(38)17-33-15-20-7-5-4-6-8-20)16-34-30(32)36-29(39)26-19(2)41-37-28(26)22-9-11-23(40-3)12-10-22/h4-14,33H,15-17H2,1-3H3,(H,35,38)(H3,32,34,36,39)
• InChIKey: GGMRHOZXCIWUMQ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 130.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.14
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
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-[[2-(benzylamino)acetyl]amino]-3-chloro-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide?

The IUPAC name of N-[N'-[[4-[[2-(benzylamino)acetyl]amino]-3-chloro-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide (CID 71457168) is N-[N'-[[4-[[2-(benzylamino)acetyl]amino]-3-chloro-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide.

What is the SMILES notation for N-[N'-[[4-[[2-(benzylamino)acetyl]amino]-3-chloro-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide?

The canonical SMILES for N-[N'-[[4-[[2-(benzylamino)acetyl]amino]-3-chloro-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide is COc1ccc(-c2nsc(C)c2C(=O)N/C(N)=N/Cc2cc(C)c(NC(=O)CNCc3ccccc3)c(Cl)c2)cc1.

What is the InChIKey of N-[N'-[[4-[[2-(benzylamino)acetyl]amino]-3-chloro-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide?

The InChIKey is GGMRHOZXCIWUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O3S/c1-18-13-21(14-24(31)27(18)35-25(38)17-33-15-20-7-5-4-6-8-20)16-34-30(32)36-29(39)26-19(2)41-37-28(26)22-9-11-23(40-3)12-10-22/h4-14,33H,15-17H2,1-3H3,(H,35,38)(H3,32,34,36,39).

What are the key properties of N-[N'-[[4-[[2-(benzylamino)acetyl]amino]-3-chloro-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide?

N-[N'-[[4-[[2-(benzylamino)acetyl]amino]-3-chloro-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide has a molecular weight of 591.14 g/mol, XLogP of 5.06, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[[4-[[2-(benzylamino)acetyl]amino]-3-chloro-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 71457168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).