N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide

C23H18N4O2S — CID 10201866

IUPACN-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide
SMILESCc1ccc2nc(-c3cn[nH]c3-c3cccc(NC(=O)Cc4ccsc4)c3)oc2c1
InChIInChI=1S/C23H18N4O2S/c1-14-5-6-19-20(9-14)29-23(26-19)18-12-24-27-22(18)16-3-2-4-17(11-16)25-21(28)10-15-7-8-30-13-15/h2-9,11-13H,10H2,1H3,(H,24,27)(H,25,28)
InChIKeyGJHIJQYJKHPJCU-UHFFFAOYSA-N
MW414.49 g/mol
LogP5.44
Rot. Bonds5

About N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide

N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide (PubChem CID 10201866) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide
PubChem CID10201866
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC NameN-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide
SMILESCc1ccc2nc(-c3cn[nH]c3-c3cccc(NC(=O)Cc4ccsc4)c3)oc2c1
InChIInChI=1S/C23H18N4O2S/c1-14-5-6-19-20(9-14)29-23(26-19)18-12-24-27-22(18)16-3-2-4-17(11-16)25-21(28)10-15-7-8-30-13-15/h2-9,11-13H,10H2,1H3,(H,24,27)(H,25,28)
InChIKeyGJHIJQYJKHPJCU-UHFFFAOYSA-N
XLogP5.44
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide?
The IUPAC name of N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide (CID 10201866) is N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide is Cc1ccc2nc(-c3cn[nH]c3-c3cccc(NC(=O)Cc4ccsc4)c3)oc2c1.
What is the InChIKey of N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide?
The InChIKey is GJHIJQYJKHPJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-14-5-6-19-20(9-14)29-23(26-19)18-12-24-27-22(18)16-3-2-4-17(11-16)25-21(28)10-15-7-8-30-13-15/h2-9,11-13H,10H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide?
N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide has a molecular weight of 414.49 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide is sourced from PubChem (CID 10201866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).