2-(naphthalen-1-ylmethyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile

C18H17N3O — CID 664309

IUPAC2-(naphthalen-1-ylmethyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile
SMILESCC(C)Nc1oc(Cc2cccc3ccccc23)nc1C#N
InChIInChI=1S/C18H17N3O/c1-12(2)20-18-16(11-19)21-17(22-18)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,12,20H,10H2,1-2H3
InChIKeyKSKUJDSOSQDGJR-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.11
Rot. Bonds4

About 2-(naphthalen-1-ylmethyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile

2-(naphthalen-1-ylmethyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 664309) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(naphthalen-1-ylmethyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(naphthalen-1-ylmethyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile
PubChem CID664309
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name2-(naphthalen-1-ylmethyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile
SMILESCC(C)Nc1oc(Cc2cccc3ccccc23)nc1C#N
InChIInChI=1S/C18H17N3O/c1-12(2)20-18-16(11-19)21-17(22-18)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,12,20H,10H2,1-2H3
InChIKeyKSKUJDSOSQDGJR-UHFFFAOYSA-N
XLogP4.11
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Methylamino)-2-(naphthalen-1-yl)-1,3-oxazole-4-carbonitrile
CID 664510
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
5-(2-Methoxyethylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
CID 5032828
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
1-[4-Cyano-2-(naphthalen-1-ylmethyl)-1,3-oxazol-5-yl]piperidine-4-carboxamide
CID 664658
2-Naphthalen-1-yl-5-(pentylamino)-1,3-oxazole-4-carbonitrile
CID 49852806
5-(Butylamino)-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile
CID 70701476
5-{[3-(Morpholin-4-yl)propyl]amino}-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
CID 663974
2-(Naphthalen-1-ylmethyl)-5-(piperidin-1-yl)-1,3-oxazole-4-carbonitrile
CID 664387
5-(4-Methylpiperidin-1-yl)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
CID 664454

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-ylmethyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(naphthalen-1-ylmethyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile (CID 664309) is 2-(naphthalen-1-ylmethyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(naphthalen-1-ylmethyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(naphthalen-1-ylmethyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile is CC(C)Nc1oc(Cc2cccc3ccccc23)nc1C#N.
What is the InChIKey of 2-(naphthalen-1-ylmethyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is KSKUJDSOSQDGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-12(2)20-18-16(11-19)21-17(22-18)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,12,20H,10H2,1-2H3.
What are the key properties of 2-(naphthalen-1-ylmethyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile?
2-(naphthalen-1-ylmethyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 291.35 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-ylmethyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 664309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).