N-benzyl-2-(2,3-dichloroanilino)-N-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxamide

C22H22Cl2N4O2S — CID 42814301

About N-benzyl-2-(2,3-dichloroanilino)-N-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxamide

N-benzyl-2-(2,3-dichloroanilino)-N-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 42814301) has the molecular formula C22H22Cl2N4O2S and a molecular weight of 477.42 g/mol. Its IUPAC name is N-benzyl-2-(2,3-dichloroanilino)-N-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-(2,3-dichloroanilino)-N-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 42814301
• Molecular Formula: C22H22Cl2N4O2S
• Molecular Weight: 477.42 g/mol
• Exact Mass: 476.08
• IUPAC Name: N-benzyl-2-(2,3-dichloroanilino)-N-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxamide
• SMILES: CCCNC(=O)CN(Cc1ccccc1)C(=O)c1csc(Nc2cccc(Cl)c2Cl)n1
• InChI: InChI=1S/C22H22Cl2N4O2S/c1-2-11-25-19(29)13-28(12-15-7-4-3-5-8-15)21(30)18-14-31-22(27-18)26-17-10-6-9-16(23)20(17)24/h3-10,14H,2,11-13H2,1H3,(H,25,29)(H,26,27)
• InChIKey: BYZXRWCEGFZWKQ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.42
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2,3-dichloroanilino)-N-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-benzyl-2-(2,3-dichloroanilino)-N-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxamide (CID 42814301) is N-benzyl-2-(2,3-dichloroanilino)-N-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-benzyl-2-(2,3-dichloroanilino)-N-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-benzyl-2-(2,3-dichloroanilino)-N-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxamide is CCCNC(=O)CN(Cc1ccccc1)C(=O)c1csc(Nc2cccc(Cl)c2Cl)n1.

What is the InChIKey of N-benzyl-2-(2,3-dichloroanilino)-N-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is BYZXRWCEGFZWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O2S/c1-2-11-25-19(29)13-28(12-15-7-4-3-5-8-15)21(30)18-14-31-22(27-18)26-17-10-6-9-16(23)20(17)24/h3-10,14H,2,11-13H2,1H3,(H,25,29)(H,26,27).

What are the key properties of N-benzyl-2-(2,3-dichloroanilino)-N-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxamide?

N-benzyl-2-(2,3-dichloroanilino)-N-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 477.42 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-(2,3-dichloroanilino)-N-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42814301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).