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

C23H17ClN4O3S — CID 171357521

IUPACN-[5-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-1,3-benzoxazol-2-yl]-3-chlorobenzamide
SMILESCC(=O)N1N=C(c2ccc3oc(NC(=O)c4cccc(Cl)c4)nc3c2)CC1c1cccs1
InChIInChI=1S/C23H17ClN4O3S/c1-13(29)28-19(21-6-3-9-32-21)12-17(27-28)14-7-8-20-18(11-14)25-23(31-20)26-22(30)15-4-2-5-16(24)10-15/h2-11,19H,12H2,1H3,(H,25,26,30)
InChIKeyJBXQAIBNRJIJQQ-UHFFFAOYSA-N
MW464.93 g/mol
LogP5.49
Rot. Bonds4

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

N-[5-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-1,3-benzoxazol-2-yl]-3-chlorobenzamide (PubChem CID 171357521) 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]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[5-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-1,3-benzoxazol-2-yl]-3-chlorobenzamide
PubChem CID171357521
Molecular FormulaC23H17ClN4O3S
Molecular Weight464.93 g/mol
Exact Mass464.07
IUPAC NameN-[5-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-1,3-benzoxazol-2-yl]-3-chlorobenzamide
SMILESCC(=O)N1N=C(c2ccc3oc(NC(=O)c4cccc(Cl)c4)nc3c2)CC1c1cccs1
InChIInChI=1S/C23H17ClN4O3S/c1-13(29)28-19(21-6-3-9-32-21)12-17(27-28)14-7-8-20-18(11-14)25-23(31-20)26-22(30)15-4-2-5-16(24)10-15/h2-11,19H,12H2,1H3,(H,25,26,30)
InChIKeyJBXQAIBNRJIJQQ-UHFFFAOYSA-N
XLogP5.49
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.93
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-3-chlorobenzamide?
The IUPAC name of N-[5-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-1,3-benzoxazol-2-yl]-3-chlorobenzamide (CID 171357521) is N-[5-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-1,3-benzoxazol-2-yl]-3-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]-3-chlorobenzamide?
The canonical SMILES for N-[5-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-1,3-benzoxazol-2-yl]-3-chlorobenzamide is CC(=O)N1N=C(c2ccc3oc(NC(=O)c4cccc(Cl)c4)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]-3-chlorobenzamide?
The InChIKey is JBXQAIBNRJIJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O3S/c1-13(29)28-19(21-6-3-9-32-21)12-17(27-28)14-7-8-20-18(11-14)25-23(31-20)26-22(30)15-4-2-5-16(24)10-15/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]-3-chlorobenzamide?
N-[5-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-1,3-benzoxazol-2-yl]-3-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]-3-chlorobenzamide is sourced from PubChem (CID 171357521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).