N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide

C21H21ClN4O2S — CID 16839644

About N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide

N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide (PubChem CID 16839644) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
• PubChem CID: 16839644
• Molecular Formula: C21H21ClN4O2S
• Molecular Weight: 428.95 g/mol
• Exact Mass: 428.11
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1cccc(NC(=O)Nc2nc(C)c(C(=O)NCCc3ccc(Cl)cc3)s2)c1
• InChI: InChI=1S/C21H21ClN4O2S/c1-13-4-3-5-17(12-13)25-20(28)26-21-24-14(2)18(29-21)19(27)23-11-10-15-6-8-16(22)9-7-15/h3-9,12H,10-11H2,1-2H3,(H,23,27)(H2,24,25,26,28)
• InChIKey: GODZZIKOWBTJIS-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.95
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide (CID 16839644) is N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide is Cc1cccc(NC(=O)Nc2nc(C)c(C(=O)NCCc3ccc(Cl)cc3)s2)c1.

What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide?

The InChIKey is GODZZIKOWBTJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c1-13-4-3-5-17(12-13)25-20(28)26-21-24-14(2)18(29-21)19(27)23-11-10-15-6-8-16(22)9-7-15/h3-9,12H,10-11H2,1-2H3,(H,23,27)(H2,24,25,26,28).

What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide?

N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide has a molecular weight of 428.95 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 16839644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).