2-(4-methylphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile

C16H17N3O2 — CID 3146502

IUPAC2-(4-methylphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1
InChIInChI=1S/C16H17N3O2/c1-11-4-6-12(7-5-11)15-19-14(9-17)16(21-15)18-10-13-3-2-8-20-13/h4-7,13,18H,2-3,8,10H2,1H3
InChIKeyCGRIGFPTFUQKQB-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.11
Rot. Bonds4

About 2-(4-methylphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile

2-(4-methylphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 3146502) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID3146502
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-(4-methylphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1
InChIInChI=1S/C16H17N3O2/c1-11-4-6-12(7-5-11)15-19-14(9-17)16(21-15)18-10-13-3-2-8-20-13/h4-7,13,18H,2-3,8,10H2,1H3
InChIKeyCGRIGFPTFUQKQB-UHFFFAOYSA-N
XLogP3.11
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(Ethylamino)-2-(naphthalen-1-yl)-1,3-oxazole-4-carbonitrile
CID 974197
2-(Naphthalen-1-yl)-5-(propylamino)-1,3-oxazole-4-carbonitrile
CID 663428
2-(4-Methylphenyl)-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
CID 693639
2-(4-Fluorophenyl)-5-[(furan-2-ylmethyl)amino]-1,3-oxazole-4-carbonitrile
CID 854897
5-(2-Furanylmethylamino)-2-(3-methylphenyl)-4-oxazolecarbonitrile
CID 940115
2-(2-Fluorophenyl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 940212
1-[4-Cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]piperidine-4-carboxamide
CID 2408550
2-Phenyl-5-[(2-piperidylethyl)amino]-1,3-oxazole-4-carbonitrile
CID 696134
2-(2-Fluorophenyl)-5-[(2-phenylethyl)amino]-1,3-oxazole-4-carbonitrile
CID 892559
5-[(Oxolan-2-ylmethyl)amino]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 2910437
2-(Naphthalen-1-yl)-5-(prop-2-en-1-ylamino)-1,3-oxazole-4-carbonitrile
CID 663890
5-[(Methylethyl)amino]-2-naphthyl-1,3-oxazole-4-carbonitrile
CID 663999

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-methylphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile (CID 3146502) is 2-(4-methylphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-methylphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-methylphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile is Cc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is CGRIGFPTFUQKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11-4-6-12(7-5-11)15-19-14(9-17)16(21-15)18-10-13-3-2-8-20-13/h4-7,13,18H,2-3,8,10H2,1H3.
What are the key properties of 2-(4-methylphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile?
2-(4-methylphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 283.33 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 3146502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).