1-[5-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C21H16N4O2S — CID 171349088

IUPAC1-[5-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc3oc(-c4ccccn4)nc3c2)CC1c1cccs1
InChIInChI=1S/C21H16N4O2S/c1-13(26)25-18(20-6-4-10-28-20)12-16(24-25)14-7-8-19-17(11-14)23-21(27-19)15-5-2-3-9-22-15/h2-11,18H,12H2,1H3
InChIKeyXBMLXCFBNYYLEO-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.65
Rot. Bonds3

About 1-[5-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

1-[5-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 171349088) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is 1-[5-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID171349088
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC Name1-[5-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc3oc(-c4ccccn4)nc3c2)CC1c1cccs1
InChIInChI=1S/C21H16N4O2S/c1-13(26)25-18(20-6-4-10-28-20)12-16(24-25)14-7-8-19-17(11-14)23-21(27-19)15-5-2-3-9-22-15/h2-11,18H,12H2,1H3
InChIKeyXBMLXCFBNYYLEO-UHFFFAOYSA-N
XLogP4.65
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Fluorescent brightener 184
CID 292429
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-thiophen-2-ylacetamide
CID 889089
N-[2-(4-pyridinyl)-1,3-benzoxazol-5-yl]-2-thiophenecarboxamide
CID 714050
2-(1,3-Benzoxazol-2-ylthio)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 4068843
2-(benzo[d]oxazol-2-ylthio)-1-(5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 4462553
2-(benzo[d]oxazol-2-ylthio)-1-(5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 12005873
(4R,5R)-4-methyl-5-propyl-3-(2-thiophen-2-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one
CID 67464602
(4R,5R)-4-methyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one
CID 67464967
(4R,5R)-4-methyl-5-propyl-3-(2-thiophen-3-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one
CID 67465164
4-ethyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
CID 67466124
2-(4-methoxybenzyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 24816935
2-(Pyridin-2-YL)-5-{[2-(pyridin-2-YL)-1,3-benzoxazol-5-YL]methyl}-1,3-benzoxazole
CID 649128

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 171349088) is 1-[5-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc3oc(-c4ccccn4)nc3c2)CC1c1cccs1.
What is the InChIKey of 1-[5-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is XBMLXCFBNYYLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S/c1-13(26)25-18(20-6-4-10-28-20)12-16(24-25)14-7-8-19-17(11-14)23-21(27-19)15-5-2-3-9-22-15/h2-11,18H,12H2,1H3.
What are the key properties of 1-[5-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 388.45 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 171349088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).