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

C22H16N4O2S — CID 10135614

IUPACN-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide
SMILESO=C(Cc1ccsc1)Nc1ccc(-c2[nH]ncc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C22H16N4O2S/c27-20(11-14-9-10-29-13-14)24-16-7-5-15(6-8-16)21-17(12-23-26-21)22-25-18-3-1-2-4-19(18)28-22/h1-10,12-13H,11H2,(H,23,26)(H,24,27)
InChIKeyKJGLAUUGKXRBPV-UHFFFAOYSA-N
MW400.46 g/mol
LogP5.13
Rot. Bonds5

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

N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide (PubChem CID 10135614) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide
PubChem CID10135614
Molecular FormulaC22H16N4O2S
Molecular Weight400.46 g/mol
Exact Mass400.10
IUPAC NameN-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide
SMILESO=C(Cc1ccsc1)Nc1ccc(-c2[nH]ncc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C22H16N4O2S/c27-20(11-14-9-10-29-13-14)24-16-7-5-15(6-8-16)21-17(12-23-26-21)22-25-18-3-1-2-4-19(18)28-22/h1-10,12-13H,11H2,(H,23,26)(H,24,27)
InChIKeyKJGLAUUGKXRBPV-UHFFFAOYSA-N
XLogP5.13
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.46
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide?
The IUPAC name of N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide (CID 10135614) is N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide is O=C(Cc1ccsc1)Nc1ccc(-c2[nH]ncc2-c2nc3ccccc3o2)cc1.
What is the InChIKey of N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide?
The InChIKey is KJGLAUUGKXRBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2S/c27-20(11-14-9-10-29-13-14)24-16-7-5-15(6-8-16)21-17(12-23-26-21)22-25-18-3-1-2-4-19(18)28-22/h1-10,12-13H,11H2,(H,23,26)(H,24,27).
What are the key properties of N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide?
N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide has a molecular weight of 400.46 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-thiophen-3-ylacetamide is sourced from PubChem (CID 10135614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).