3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile

C20H16N4O4 — CID 110400135

IUPAC3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1
InChIInChI=1S/C20H16N4O4/c21-12-13-2-1-3-14(10-13)18(25)23-6-8-24(9-7-23)19(26)15-4-5-16-17(11-15)28-20(27)22-16/h1-5,10-11H,6-9H2,(H,22,27)
InChIKeyRLIYITNHFTXQPX-UHFFFAOYSA-N
MW376.37 g/mol
LogP1.59
Rot. Bonds2

About 3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile

3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile (PubChem CID 110400135) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is 3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile
PubChem CID110400135
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1
InChIInChI=1S/C20H16N4O4/c21-12-13-2-1-3-14(10-13)18(25)23-6-8-24(9-7-23)19(26)15-4-5-16-17(11-15)28-20(27)22-16/h1-5,10-11H,6-9H2,(H,22,27)
InChIKeyRLIYITNHFTXQPX-UHFFFAOYSA-N
XLogP1.59
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400153
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400122
6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110808610
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
N,N-diethyl-4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxamide
CID 110400164
6-[4-(3-fluorobenzoyl)piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361332
5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 82062834
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
5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110802394
6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110807060

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile (CID 110400135) is 3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1.
What is the InChIKey of 3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is RLIYITNHFTXQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4/c21-12-13-2-1-3-14(10-13)18(25)23-6-8-24(9-7-23)19(26)15-4-5-16-17(11-15)28-20(27)22-16/h1-5,10-11H,6-9H2,(H,22,27).
What are the key properties of 3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile?
3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile has a molecular weight of 376.37 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 110400135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).