N-pyridin-3-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C13H13N3O2 — CID 3242844

IUPACN-pyridin-3-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(Nc1cccnc1)c1noc2c1CCCC2
InChIInChI=1S/C13H13N3O2/c17-13(15-9-4-3-7-14-8-9)12-10-5-1-2-6-11(10)18-16-12/h3-4,7-8H,1-2,5-6H2,(H,15,17)
InChIKeyGZKKTOQLZKKUAZ-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.20
Rot. Bonds2

About N-pyridin-3-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-pyridin-3-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 3242844) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is N-pyridin-3-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-pyridin-3-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID3242844
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC NameN-pyridin-3-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(Nc1cccnc1)c1noc2c1CCCC2
InChIInChI=1S/C13H13N3O2/c17-13(15-9-4-3-7-14-8-9)12-10-5-1-2-6-11(10)18-16-12/h3-4,7-8H,1-2,5-6H2,(H,15,17)
InChIKeyGZKKTOQLZKKUAZ-UHFFFAOYSA-N
XLogP2.20
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-pyridin-3-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-pyridin-3-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 3242844) is N-pyridin-3-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-pyridin-3-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-pyridin-3-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is O=C(Nc1cccnc1)c1noc2c1CCCC2.
What is the InChIKey of N-pyridin-3-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is GZKKTOQLZKKUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c17-13(15-9-4-3-7-14-8-9)12-10-5-1-2-6-11(10)18-16-12/h3-4,7-8H,1-2,5-6H2,(H,15,17).
What are the key properties of N-pyridin-3-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-pyridin-3-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 243.27 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-3-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 3242844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).