2-[(3-chlorophenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile

C17H13ClN4O2 — CID 3916194

IUPAC2-[(3-chlorophenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2cccc(Cl)c2)oc1NCc1cccnc1
InChIInChI=1S/C17H13ClN4O2/c18-13-4-1-5-14(7-13)23-11-16-22-15(8-19)17(24-16)21-10-12-3-2-6-20-9-12/h1-7,9,21H,10-11H2
InChIKeyXRMJXZOLMVNXCF-UHFFFAOYSA-N
MW340.77 g/mol
LogP3.79
Rot. Bonds6

About 2-[(3-chlorophenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile

2-[(3-chlorophenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 3916194) has the molecular formula C17H13ClN4O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is 2-[(3-chlorophenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(3-chlorophenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID3916194
Molecular FormulaC17H13ClN4O2
Molecular Weight340.77 g/mol
Exact Mass340.07
IUPAC Name2-[(3-chlorophenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2cccc(Cl)c2)oc1NCc1cccnc1
InChIInChI=1S/C17H13ClN4O2/c18-13-4-1-5-14(7-13)23-11-16-22-15(8-19)17(24-16)21-10-12-3-2-6-20-9-12/h1-7,9,21H,10-11H2
InChIKeyXRMJXZOLMVNXCF-UHFFFAOYSA-N
XLogP3.79
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methylphenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 1080223
2-[(3-chlorophenoxy)methyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile
CID 18822834
3-[[2-[(3-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]amino]propyl-dimethylazanium
CID 2016763
2-[(3-chlorophenoxy)methyl]-5-[[(2S)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile
CID 942408
2-[(3-chlorophenoxy)methyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile
CID 2014270
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 40632224
5-[(4-methylphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile
CID 829684
2-(phenoxymethyl)-5-(2-phenylethylamino)-1,3-oxazole-4-carbonitrile
CID 3845513
2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 50752797
2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 6200318
2-[2-(2-methoxyphenyl)ethenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 4750462
5-(furan-2-ylmethylamino)-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 750998

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(3-chlorophenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile (CID 3916194) is 2-[(3-chlorophenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(3-chlorophenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(3-chlorophenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile is N#Cc1nc(COc2cccc(Cl)c2)oc1NCc1cccnc1.
What is the InChIKey of 2-[(3-chlorophenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is XRMJXZOLMVNXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2/c18-13-4-1-5-14(7-13)23-11-16-22-15(8-19)17(24-16)21-10-12-3-2-6-20-9-12/h1-7,9,21H,10-11H2.
What are the key properties of 2-[(3-chlorophenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
2-[(3-chlorophenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 340.77 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 3916194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).