4-(4-chlorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-oxobutanamide

C22H19ClN4O3S — CID 108731585

About 4-(4-chlorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-oxobutanamide

4-(4-chlorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-oxobutanamide (PubChem CID 108731585) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-oxobutanamide
• PubChem CID: 108731585
• Molecular Formula: C22H19ClN4O3S
• Molecular Weight: 454.94 g/mol
• Exact Mass: 454.09
• IUPAC Name: 4-(4-chlorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-oxobutanamide
• SMILES: COc1ccc2nc(-n3nc(C)cc3NC(=O)CCC(=O)c3ccc(Cl)cc3)sc2c1
• InChI: InChI=1S/C22H19ClN4O3S/c1-13-11-20(25-21(29)10-9-18(28)14-3-5-15(23)6-4-14)27(26-13)22-24-17-8-7-16(30-2)12-19(17)31-22/h3-8,11-12H,9-10H2,1-2H3,(H,25,29)
• InChIKey: IRZDPHXANDZMBW-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.94
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-oxobutanamide?

The IUPAC name of 4-(4-chlorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-oxobutanamide (CID 108731585) is 4-(4-chlorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-oxobutanamide.

What is the SMILES notation for 4-(4-chlorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-oxobutanamide?

The canonical SMILES for 4-(4-chlorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-oxobutanamide is COc1ccc2nc(-n3nc(C)cc3NC(=O)CCC(=O)c3ccc(Cl)cc3)sc2c1.

What is the InChIKey of 4-(4-chlorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-oxobutanamide?

The InChIKey is IRZDPHXANDZMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c1-13-11-20(25-21(29)10-9-18(28)14-3-5-15(23)6-4-14)27(26-13)22-24-17-8-7-16(30-2)12-19(17)31-22/h3-8,11-12H,9-10H2,1-2H3,(H,25,29).

What are the key properties of 4-(4-chlorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-oxobutanamide?

4-(4-chlorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-oxobutanamide has a molecular weight of 454.94 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-oxobutanamide is sourced from PubChem (CID 108731585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).