5-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile

C24H22N4O — CID 35342753

IUPAC5-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile
SMILESCN(C)[C@H](CNc1oc(-c2cccc3ccccc23)nc1C#N)c1ccccc1
InChIInChI=1S/C24H22N4O/c1-28(2)22(18-10-4-3-5-11-18)16-26-24-21(15-25)27-23(29-24)20-14-8-12-17-9-6-7-13-19(17)20/h3-14,22,26H,16H2,1-2H3/t22-/m1/s1
InChIKeyCJUBMZMTPXBZHA-JOCHJYFZSA-N
MW382.47 g/mol
LogP5.08
Rot. Bonds6

About 5-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile

5-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile (PubChem CID 35342753) has the molecular formula C24H22N4O and a molecular weight of 382.47 g/mol. Its IUPAC name is 5-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile
PubChem CID35342753
Molecular FormulaC24H22N4O
Molecular Weight382.47 g/mol
Exact Mass382.18
IUPAC Name5-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile
SMILESCN(C)[C@H](CNc1oc(-c2cccc3ccccc23)nc1C#N)c1ccccc1
InChIInChI=1S/C24H22N4O/c1-28(2)22(18-10-4-3-5-11-18)16-26-24-21(15-25)27-23(29-24)20-14-8-12-17-9-6-7-13-19(17)20/h3-14,22,26H,16H2,1-2H3/t22-/m1/s1
InChIKeyCJUBMZMTPXBZHA-JOCHJYFZSA-N
XLogP5.08
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-2-(2-fluorophenyl)-1,3-oxazole-4-carbonitrile
CID 45148668
5-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-2-(2-fluorophenyl)-1,3-oxazole-4-carbonitrile
CID 35181180
5-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
CID 43842791
5-[2-(furan-2-yl)ethylamino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile
CID 121402470
5-[2-(azetidin-3-yl)ethylamino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile
CID 121402466
5-[[(2R)-2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-ethyl-1,3-oxazole-4-carbonitrile
CID 39835724
2-(3-fluorophenyl)-5-[[(2R)-2-phenylbutyl]amino]-1,3-oxazole-4-carbonitrile
CID 98004987
5-[[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
CID 35342553
5-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
CID 34924769
5-[[2-(3-fluorophenyl)cyclopropyl]methylamino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile
CID 139582835
cyclohexane;bis(5-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile)
CID 163342514
5-[[(2S)-2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile
CID 39835718

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile (CID 35342753) is 5-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile is CN(C)[C@H](CNc1oc(-c2cccc3ccccc23)nc1C#N)c1ccccc1.
What is the InChIKey of 5-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile?
The InChIKey is CJUBMZMTPXBZHA-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22N4O/c1-28(2)22(18-10-4-3-5-11-18)16-26-24-21(15-25)27-23(29-24)20-14-8-12-17-9-6-7-13-19(17)20/h3-14,22,26H,16H2,1-2H3/t22-/m1/s1.
What are the key properties of 5-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile?
5-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile has a molecular weight of 382.47 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 35342753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).