N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide

C22H21Cl2N3O4S — CID 55445786

About N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide

N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 55445786) has the molecular formula C22H21Cl2N3O4S and a molecular weight of 494.40 g/mol. Its IUPAC name is N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
• PubChem CID: 55445786
• Molecular Formula: C22H21Cl2N3O4S
• Molecular Weight: 494.40 g/mol
• Exact Mass: 493.06
• IUPAC Name: N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
• SMILES: COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1sc(COc2ccc(Cl)cc2)nc1C
• InChI: InChI=1S/C22H21Cl2N3O4S/c1-13-21(32-20(25-13)12-31-16-7-4-14(23)5-8-16)22(29)27(2)11-19(28)26-17-10-15(24)6-9-18(17)30-3/h4-10H,11-12H2,1-3H3,(H,26,28)
• InChIKey: YBIGDCGSJQYGGM-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.40
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide (CID 55445786) is N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide is COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1sc(COc2ccc(Cl)cc2)nc1C.

What is the InChIKey of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide?

The InChIKey is YBIGDCGSJQYGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4S/c1-13-21(32-20(25-13)12-31-16-7-4-14(23)5-8-16)22(29)27(2)11-19(28)26-17-10-15(24)6-9-18(17)30-3/h4-10H,11-12H2,1-3H3,(H,26,28).

What are the key properties of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide?

N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 494.40 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55445786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).