6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one

C18H16N4O4 — CID 110400153

IUPAC6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(c1cccnc1)N1CCN(C(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C18H16N4O4/c23-16(12-3-4-14-15(10-12)26-18(25)20-14)21-6-8-22(9-7-21)17(24)13-2-1-5-19-11-13/h1-5,10-11H,6-9H2,(H,20,25)
InChIKeyUVFSQLQLLSROAX-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.11
Rot. Bonds2

About 6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one

6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one (PubChem CID 110400153) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
PubChem CID110400153
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(c1cccnc1)N1CCN(C(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C18H16N4O4/c23-16(12-3-4-14-15(10-12)26-18(25)20-14)21-6-8-22(9-7-21)17(24)13-2-1-5-19-11-13/h1-5,10-11H,6-9H2,(H,20,25)
InChIKeyUVFSQLQLLSROAX-UHFFFAOYSA-N
XLogP1.11
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110808610
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400122
3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile
CID 110400135
6-[4-(2-phenylacetyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400141
6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 110400115
6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110807060
N,N-diethyl-4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxamide
CID 110400164
6-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110815817
benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate
CID 110400161
(3,4-dichlorophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 39565978
5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110802394
6-[4-(3-fluorobenzoyl)piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361332

Frequently Asked Questions

What is the IUPAC name of 6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one (CID 110400153) is 6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one is O=C(c1cccnc1)N1CCN(C(=O)c2ccc3[nH]c(=O)oc3c2)CC1.
What is the InChIKey of 6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is UVFSQLQLLSROAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c23-16(12-3-4-14-15(10-12)26-18(25)20-14)21-6-8-22(9-7-21)17(24)13-2-1-5-19-11-13/h1-5,10-11H,6-9H2,(H,20,25).
What are the key properties of 6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 352.35 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 110400153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).