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

C25H29ClN6O3S — CID 71451851

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

N-[N'-[[3-chloro-4-[[2-(ethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide (PubChem CID 71451851) has the molecular formula C25H29ClN6O3S and a molecular weight of 529.07 g/mol. Its IUPAC name is N-[N'-[[3-chloro-4-[[2-(ethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[N'-[[3-chloro-4-[[2-(ethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
• PubChem CID: 71451851
• Molecular Formula: C25H29ClN6O3S
• Molecular Weight: 529.07 g/mol
• Exact Mass: 528.17
• IUPAC Name: N-[N'-[[3-chloro-4-[[2-(ethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
• SMILES: CCNCC(=O)Nc1c(C)cc(C/N=C(\N)NC(=O)c2c(-c3ccc(OC)cc3)nsc2C)cc1Cl
• InChI: InChI=1S/C25H29ClN6O3S/c1-5-28-13-20(33)30-22-14(2)10-16(11-19(22)26)12-29-25(27)31-24(34)21-15(3)36-32-23(21)17-6-8-18(35-4)9-7-17/h6-11,28H,5,12-13H2,1-4H3,(H,30,33)(H3,27,29,31,34)
• InChIKey: CFOOPZRWMSOYBL-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 130.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.07
LogP ≤ 5	3.88
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'-[[3-chloro-4-[[2-(ethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide?

The IUPAC name of N-[N'-[[3-chloro-4-[[2-(ethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide (CID 71451851) is N-[N'-[[3-chloro-4-[[2-(ethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide.

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

The canonical SMILES for N-[N'-[[3-chloro-4-[[2-(ethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide is CCNCC(=O)Nc1c(C)cc(C/N=C(\N)NC(=O)c2c(-c3ccc(OC)cc3)nsc2C)cc1Cl.

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

The InChIKey is CFOOPZRWMSOYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O3S/c1-5-28-13-20(33)30-22-14(2)10-16(11-19(22)26)12-29-25(27)31-24(34)21-15(3)36-32-23(21)17-6-8-18(35-4)9-7-17/h6-11,28H,5,12-13H2,1-4H3,(H,30,33)(H3,27,29,31,34).

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

N-[N'-[[3-chloro-4-[[2-(ethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide has a molecular weight of 529.07 g/mol, XLogP of 3.88, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[[3-chloro-4-[[2-(ethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 71451851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).