2-[(3-chlorophenoxy)methyl]-5-[[(2S)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile

C16H16ClN3O3 — CID 942408

IUPAC2-[(3-chlorophenoxy)methyl]-5-[[(2S)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2cccc(Cl)c2)oc1NC[C@@H]1CCCO1
InChIInChI=1S/C16H16ClN3O3/c17-11-3-1-4-12(7-11)22-10-15-20-14(8-18)16(23-15)19-9-13-5-2-6-21-13/h1,3-4,7,13,19H,2,5-6,9-10H2/t13-/m0/s1
InChIKeyGRBJORXBTVSGTL-ZDUSSCGKSA-N
MW333.78 g/mol
LogP3.37
Rot. Bonds6

About 2-[(3-chlorophenoxy)methyl]-5-[[(2S)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile

2-[(3-chlorophenoxy)methyl]-5-[[(2S)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile (PubChem CID 942408) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 2-[(3-chlorophenoxy)methyl]-5-[[(2S)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(3-chlorophenoxy)methyl]-5-[[(2S)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile
PubChem CID942408
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name2-[(3-chlorophenoxy)methyl]-5-[[(2S)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2cccc(Cl)c2)oc1NC[C@@H]1CCCO1
InChIInChI=1S/C16H16ClN3O3/c17-11-3-1-4-12(7-11)22-10-15-20-14(8-18)16(23-15)19-9-13-5-2-6-21-13/h1,3-4,7,13,19H,2,5-6,9-10H2/t13-/m0/s1
InChIKeyGRBJORXBTVSGTL-ZDUSSCGKSA-N
XLogP3.37
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chlorophenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 4646747
2-(3-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile
CID 943094
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-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 3916194
5-(oxolan-2-ylmethylamino)-2-[5-(phenoxymethyl)furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 44616140
2-(4-chlorophenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 2920810
2-[(3-chlorophenoxy)methyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile
CID 2014270
2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile
CID 40746038
2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 6200347
2-(2-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile
CID 891806
2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile
CID 42587530

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenoxy)methyl]-5-[[(2S)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(3-chlorophenoxy)methyl]-5-[[(2S)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile (CID 942408) is 2-[(3-chlorophenoxy)methyl]-5-[[(2S)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(3-chlorophenoxy)methyl]-5-[[(2S)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(3-chlorophenoxy)methyl]-5-[[(2S)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile is N#Cc1nc(COc2cccc(Cl)c2)oc1NC[C@@H]1CCCO1.
What is the InChIKey of 2-[(3-chlorophenoxy)methyl]-5-[[(2S)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile?
The InChIKey is GRBJORXBTVSGTL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c17-11-3-1-4-12(7-11)22-10-15-20-14(8-18)16(23-15)19-9-13-5-2-6-21-13/h1,3-4,7,13,19H,2,5-6,9-10H2/t13-/m0/s1.
What are the key properties of 2-[(3-chlorophenoxy)methyl]-5-[[(2S)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile?
2-[(3-chlorophenoxy)methyl]-5-[[(2S)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile has a molecular weight of 333.78 g/mol, XLogP of 3.37, 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-[[(2S)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 942408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).