4-[4-(2-oxo-3H-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

C22H17N5O3 — CID 167759996

IUPAC4-[4-(2-oxo-3H-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1N1CCN(C(=O)c2cccc3oc(=O)[nH]c23)CC1
InChIInChI=1S/C22H17N5O3/c23-12-14-13-24-17-6-2-1-4-15(17)20(14)26-8-10-27(11-9-26)21(28)16-5-3-7-18-19(16)25-22(29)30-18/h1-7,13H,8-11H2,(H,25,29)
InChIKeyPHPZIIDQSQFHJZ-UHFFFAOYSA-N
MW399.41 g/mol
LogP2.50
Rot. Bonds2

About 4-[4-(2-oxo-3H-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

4-[4-(2-oxo-3H-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 167759996) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is 4-[4-(2-oxo-3H-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(2-oxo-3H-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID167759996
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC Name4-[4-(2-oxo-3H-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1N1CCN(C(=O)c2cccc3oc(=O)[nH]c23)CC1
InChIInChI=1S/C22H17N5O3/c23-12-14-13-24-17-6-2-1-4-15(17)20(14)26-8-10-27(11-9-26)21(28)16-5-3-7-18-19(16)25-22(29)30-18/h1-7,13H,8-11H2,(H,25,29)
InChIKeyPHPZIIDQSQFHJZ-UHFFFAOYSA-N
XLogP2.50
TPSA106.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-oxo-3H-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-[4-(2-oxo-3H-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 167759996) is 4-[4-(2-oxo-3H-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(2-oxo-3H-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(2-oxo-3H-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is N#Cc1cnc2ccccc2c1N1CCN(C(=O)c2cccc3oc(=O)[nH]c23)CC1.
What is the InChIKey of 4-[4-(2-oxo-3H-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is PHPZIIDQSQFHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3/c23-12-14-13-24-17-6-2-1-4-15(17)20(14)26-8-10-27(11-9-26)21(28)16-5-3-7-18-19(16)25-22(29)30-18/h1-7,13H,8-11H2,(H,25,29).
What are the key properties of 4-[4-(2-oxo-3H-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
4-[4-(2-oxo-3H-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 399.41 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-oxo-3H-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 167759996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).