2-piperidin-1-yl-1,3-benzoxazole-5-carbonitrile

C13H13N3O — CID 141046607

IUPAC2-piperidin-1-yl-1,3-benzoxazole-5-carbonitrile
SMILESN#Cc1ccc2oc(N3CCCCC3)nc2c1
InChIInChI=1S/C13H13N3O/c14-9-10-4-5-12-11(8-10)15-13(17-12)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2
InChIKeyYPGRPOXTTNXVAK-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.69
Rot. Bonds1

About 2-piperidin-1-yl-1,3-benzoxazole-5-carbonitrile

2-piperidin-1-yl-1,3-benzoxazole-5-carbonitrile (PubChem CID 141046607) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-piperidin-1-yl-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name2-piperidin-1-yl-1,3-benzoxazole-5-carbonitrile
PubChem CID141046607
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2-piperidin-1-yl-1,3-benzoxazole-5-carbonitrile
SMILESN#Cc1ccc2oc(N3CCCCC3)nc2c1
InChIInChI=1S/C13H13N3O/c14-9-10-4-5-12-11(8-10)15-13(17-12)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2
InChIKeyYPGRPOXTTNXVAK-UHFFFAOYSA-N
XLogP2.69
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azocan-1-yl)-1,3-benzoxazol-5-amine
CID 79884635
5-chloro-2-pyrrolidin-1-yl-1,3-benzoxazole
CID 119084724
5-phenyl-2-piperidin-1-yl-1,3-benzoxazole
CID 102300837
2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-5-carbonitrile
CID 68700136
1-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)ethanone
CID 83894123
2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile
CID 66559376
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
2-(azepan-1-yl)-1,3-benzoxazol-6-amine
CID 79891137
2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole-6-carbonitrile
CID 166471739
3-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-nitro-2-pyridinyl]benzonitrile
CID 110194550
3-methyl-4-piperidin-1-ylbenzonitrile
CID 60929306
4-(azepan-1-yl)-3-bromobenzonitrile
CID 79018836

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-yl-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 2-piperidin-1-yl-1,3-benzoxazole-5-carbonitrile (CID 141046607) is 2-piperidin-1-yl-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 2-piperidin-1-yl-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 2-piperidin-1-yl-1,3-benzoxazole-5-carbonitrile is N#Cc1ccc2oc(N3CCCCC3)nc2c1.
What is the InChIKey of 2-piperidin-1-yl-1,3-benzoxazole-5-carbonitrile?
The InChIKey is YPGRPOXTTNXVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c14-9-10-4-5-12-11(8-10)15-13(17-12)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2.
What are the key properties of 2-piperidin-1-yl-1,3-benzoxazole-5-carbonitrile?
2-piperidin-1-yl-1,3-benzoxazole-5-carbonitrile has a molecular weight of 227.27 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-yl-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 141046607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).