N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide

C21H20ClN3O4S — CID 26841961

About N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide

N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide (PubChem CID 26841961) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
• PubChem CID: 26841961
• Molecular Formula: C21H20ClN3O4S
• Molecular Weight: 445.93 g/mol
• Exact Mass: 445.09
• IUPAC Name: N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
• SMILES: COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)Nc3ccc(C)c(Cl)c3)cs2)c1
• InChI: InChI=1S/C21H20ClN3O4S/c1-12-4-5-14(8-18(12)22)23-19(26)9-15-11-30-21(24-15)25-20(27)13-6-16(28-2)10-17(7-13)29-3/h4-8,10-11H,9H2,1-3H3,(H,23,26)(H,24,25,27)
• InChIKey: BDFIISPZHXBPCB-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.93
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide?

The IUPAC name of N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide (CID 26841961) is N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide.

What is the SMILES notation for N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide?

The canonical SMILES for N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)Nc3ccc(C)c(Cl)c3)cs2)c1.

What is the InChIKey of N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide?

The InChIKey is BDFIISPZHXBPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-12-4-5-14(8-18(12)22)23-19(26)9-15-11-30-21(24-15)25-20(27)13-6-16(28-2)10-17(7-13)29-3/h4-8,10-11H,9H2,1-3H3,(H,23,26)(H,24,25,27).

What are the key properties of N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide?

N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 445.93 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 26841961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).