2-chloro-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide

C14H10ClN3O2 — CID 100787102

IUPAC2-chloro-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide
SMILESO=C(NCc1ccncc1)c1ccc2oc(Cl)nc2c1
InChIInChI=1S/C14H10ClN3O2/c15-14-18-11-7-10(1-2-12(11)20-14)13(19)17-8-9-3-5-16-6-4-9/h1-7H,8H2,(H,17,19)
InChIKeyIHXVYFLAVCFKOO-UHFFFAOYSA-N
MW287.71 g/mol
LogP2.81
Rot. Bonds3

About 2-chloro-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide

2-chloro-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide (PubChem CID 100787102) has the molecular formula C14H10ClN3O2 and a molecular weight of 287.71 g/mol. Its IUPAC name is 2-chloro-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide
PubChem CID100787102
Molecular FormulaC14H10ClN3O2
Molecular Weight287.71 g/mol
Exact Mass287.05
IUPAC Name2-chloro-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide
SMILESO=C(NCc1ccncc1)c1ccc2oc(Cl)nc2c1
InChIInChI=1S/C14H10ClN3O2/c15-14-18-11-7-10(1-2-12(11)20-14)13(19)17-8-9-3-5-16-6-4-9/h1-7H,8H2,(H,17,19)
InChIKeyIHXVYFLAVCFKOO-UHFFFAOYSA-N
XLogP2.81
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 100787087
2-chloro-N-(furan-2-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 100786930
2-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 42518502
2-chloro-N-(2-methoxyethyl)-1,3-benzoxazole-5-carboxamide
CID 100786779
2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
CID 100787891
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzoxazole-5-carboxamide
CID 100786908
N-benzyl-2-(2-chloro-4-pyridinyl)-1,3-benzoxazole-5-carboxamide
CID 134800464
4-bromo-3-chloro-N-(pyridin-4-ylmethyl)benzamide
CID 80948919
2-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 110387930
N-[2-(4-chlorophenyl)ethyl]-2-pyridin-4-yl-1,3-benzoxazole-5-carboxamide
CID 134799158
2-(2-methyl-1,3-benzoxazol-5-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 110773812
3-chloro-4-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 6472060

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-chloro-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide (CID 100787102) is 2-chloro-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-chloro-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-chloro-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide is O=C(NCc1ccncc1)c1ccc2oc(Cl)nc2c1.
What is the InChIKey of 2-chloro-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide?
The InChIKey is IHXVYFLAVCFKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2/c15-14-18-11-7-10(1-2-12(11)20-14)13(19)17-8-9-3-5-16-6-4-9/h1-7H,8H2,(H,17,19).
What are the key properties of 2-chloro-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide?
2-chloro-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide has a molecular weight of 287.71 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 100787102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).