N-[4-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide

C21H22ClN3O3S — CID 51117112

About N-[4-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide

N-[4-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide (PubChem CID 51117112) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is N-[4-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide
• PubChem CID: 51117112
• Molecular Formula: C21H22ClN3O3S
• Molecular Weight: 431.95 g/mol
• Exact Mass: 431.11
• IUPAC Name: N-[4-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide
• SMILES: CCc1ccc(Cl)c(CC)c1NC(=O)Cc1csc(NC(=O)c2ccoc2C)n1
• InChI: InChI=1S/C21H22ClN3O3S/c1-4-13-6-7-17(22)15(5-2)19(13)24-18(26)10-14-11-29-21(23-14)25-20(27)16-8-9-28-12(16)3/h6-9,11H,4-5,10H2,1-3H3,(H,24,26)(H,23,25,27)
• InChIKey: IACJZCLPOXZRSX-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.95
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide?

The IUPAC name of N-[4-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide (CID 51117112) is N-[4-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide.

What is the SMILES notation for N-[4-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide?

The canonical SMILES for N-[4-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide is CCc1ccc(Cl)c(CC)c1NC(=O)Cc1csc(NC(=O)c2ccoc2C)n1.

What is the InChIKey of N-[4-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide?

The InChIKey is IACJZCLPOXZRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-4-13-6-7-17(22)15(5-2)19(13)24-18(26)10-14-11-29-21(23-14)25-20(27)16-8-9-28-12(16)3/h6-9,11H,4-5,10H2,1-3H3,(H,24,26)(H,23,25,27).

What are the key properties of N-[4-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide?

N-[4-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide has a molecular weight of 431.95 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide is sourced from PubChem (CID 51117112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).