2-(3-chlorophenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile

C16H11ClN4O — CID 943481

IUPAC2-(3-chlorophenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2cccc(Cl)c2)oc1NCc1cccnc1
InChIInChI=1S/C16H11ClN4O/c17-13-5-1-4-12(7-13)15-21-14(8-18)16(22-15)20-10-11-3-2-6-19-9-11/h1-7,9,20H,10H2
InChIKeySKODCWPAHUAJJY-UHFFFAOYSA-N
MW310.74 g/mol
LogP3.87
Rot. Bonds4

About 2-(3-chlorophenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile

2-(3-chlorophenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 943481) has the molecular formula C16H11ClN4O and a molecular weight of 310.74 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID943481
Molecular FormulaC16H11ClN4O
Molecular Weight310.74 g/mol
Exact Mass310.06
IUPAC Name2-(3-chlorophenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2cccc(Cl)c2)oc1NCc1cccnc1
InChIInChI=1S/C16H11ClN4O/c17-13-5-1-4-12(7-13)15-21-14(8-18)16(22-15)20-10-11-3-2-6-19-9-11/h1-7,9,20H,10H2
InChIKeySKODCWPAHUAJJY-UHFFFAOYSA-N
XLogP3.87
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(3-chlorophenyl)heptane
CID 16736447
Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(3-chlorophenyl)hept-6-yne
CID 16737627
(3-chloro-5-fluorophenyl)-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 74221950
(3-chlorophenyl)-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 74222037
[2-(5-chloro-2-pyridinyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-phenylmethanone
CID 137639643
1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3238626
1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-{2-[ethyl(phenyl)amino]ethyl}piperidine-4-carboxamide
CID 3241992
2-{[2-(4-Chlorophenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfinyl}-N-[(pyridin-2-YL)methyl]acetamide
CID 20860462
2-Isoquinolin-6-yl-5-(methylamino)-1,3-oxazole-4-carbonitrile
CID 70701448
N-{2-[5-(3-chlorophenyl)pyridin-3-yl]-4-phenyl-1,3-oxazol-5-yl}acetamide
CID 5329358
2-(4-Chlorophenyl)-5-(methylamino)-1,3-oxazole-4-carbonitrile
CID 661037
2-(2-Chlorophenyl)-5-(methylamino)-4-oxazolecarbonitrile
CID 661078

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(3-chlorophenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile (CID 943481) is 2-(3-chlorophenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(3-chlorophenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2cccc(Cl)c2)oc1NCc1cccnc1.
What is the InChIKey of 2-(3-chlorophenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is SKODCWPAHUAJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O/c17-13-5-1-4-12(7-13)15-21-14(8-18)16(22-15)20-10-11-3-2-6-19-9-11/h1-7,9,20H,10H2.
What are the key properties of 2-(3-chlorophenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
2-(3-chlorophenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 310.74 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 943481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).