N-[5-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-1,3-benzoxazol-2-yl]-2-chlorobenzamide

C23H17ClN4O3S — CID 171347008

About N-[5-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-1,3-benzoxazol-2-yl]-2-chlorobenzamide

N-[5-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-1,3-benzoxazol-2-yl]-2-chlorobenzamide (PubChem CID 171347008) has the molecular formula C23H17ClN4O3S and a molecular weight of 464.93 g/mol. Its IUPAC name is N-[5-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-1,3-benzoxazol-2-yl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[5-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-1,3-benzoxazol-2-yl]-2-chlorobenzamide
• PubChem CID: 171347008
• Molecular Formula: C23H17ClN4O3S
• Molecular Weight: 464.93 g/mol
• Exact Mass: 464.07
• IUPAC Name: N-[5-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-1,3-benzoxazol-2-yl]-2-chlorobenzamide
• SMILES: CC(=O)N1N=C(c2ccc3oc(NC(=O)c4ccccc4Cl)nc3c2)CC1c1cccs1
• InChI: InChI=1S/C23H17ClN4O3S/c1-13(29)28-19(21-7-4-10-32-21)12-17(27-28)14-8-9-20-18(11-14)25-23(31-20)26-22(30)15-5-2-3-6-16(15)24/h2-11,19H,12H2,1H3,(H,25,26,30)
• InChIKey: XGYLRMIIHMPZHX-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.93
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-1,3-benzoxazol-2-yl]-2-chlorobenzamide?

The IUPAC name of N-[5-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-1,3-benzoxazol-2-yl]-2-chlorobenzamide (CID 171347008) is N-[5-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-1,3-benzoxazol-2-yl]-2-chlorobenzamide.

What is the SMILES notation for N-[5-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-1,3-benzoxazol-2-yl]-2-chlorobenzamide?

The canonical SMILES for N-[5-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-1,3-benzoxazol-2-yl]-2-chlorobenzamide is CC(=O)N1N=C(c2ccc3oc(NC(=O)c4ccccc4Cl)nc3c2)CC1c1cccs1.

What is the InChIKey of N-[5-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-1,3-benzoxazol-2-yl]-2-chlorobenzamide?

The InChIKey is XGYLRMIIHMPZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O3S/c1-13(29)28-19(21-7-4-10-32-21)12-17(27-28)14-8-9-20-18(11-14)25-23(31-20)26-22(30)15-5-2-3-6-16(15)24/h2-11,19H,12H2,1H3,(H,25,26,30).

What are the key properties of N-[5-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-1,3-benzoxazol-2-yl]-2-chlorobenzamide?

N-[5-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-1,3-benzoxazol-2-yl]-2-chlorobenzamide has a molecular weight of 464.93 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-1,3-benzoxazol-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 171347008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).