5-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-2-(2-fluorophenyl)-1,3-oxazole-4-carbonitrile

C18H17FN4OS — CID 35181180

IUPAC5-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-2-(2-fluorophenyl)-1,3-oxazole-4-carbonitrile
SMILESCN(C)[C@@H](CNc1oc(-c2ccccc2F)nc1C#N)c1cccs1
InChIInChI=1S/C18H17FN4OS/c1-23(2)15(16-8-5-9-25-16)11-21-18-14(10-20)22-17(24-18)12-6-3-4-7-13(12)19/h3-9,15,21H,11H2,1-2H3/t15-/m0/s1
InChIKeyPBLHDCMXFXLQCR-HNNXBMFYSA-N
MW356.43 g/mol
LogP4.13
Rot. Bonds6

About 5-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-2-(2-fluorophenyl)-1,3-oxazole-4-carbonitrile

5-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-2-(2-fluorophenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 35181180) has the molecular formula C18H17FN4OS and a molecular weight of 356.43 g/mol. Its IUPAC name is 5-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-2-(2-fluorophenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-2-(2-fluorophenyl)-1,3-oxazole-4-carbonitrile
PubChem CID35181180
Molecular FormulaC18H17FN4OS
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC Name5-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-2-(2-fluorophenyl)-1,3-oxazole-4-carbonitrile
SMILESCN(C)[C@@H](CNc1oc(-c2ccccc2F)nc1C#N)c1cccs1
InChIInChI=1S/C18H17FN4OS/c1-23(2)15(16-8-5-9-25-16)11-21-18-14(10-20)22-17(24-18)12-6-3-4-7-13(12)19/h3-9,15,21H,11H2,1-2H3/t15-/m0/s1
InChIKeyPBLHDCMXFXLQCR-HNNXBMFYSA-N
XLogP4.13
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
CID 43842791
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-phenylethyl]amino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile
CID 35342753
5-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
CID 34924769
2-(2-fluorophenyl)-5-(2-morpholin-4-ylethylamino)-1,3-oxazole-4-carbonitrile
CID 892575
5-(ethylamino)-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
CID 139582427
2-(2-methylphenyl)-5-[[(2R)-2-morpholin-4-ylpropyl]amino]-1,3-oxazole-4-carbonitrile
CID 95738521
5-[[(2R)-2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-ethyl-1,3-oxazole-4-carbonitrile
CID 39835724
5-[[4-(2-fluorophenoxy)phenyl]methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
CID 171692000
5-[[(2S)-2-(4-fluorophenyl)pentyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 100829600
4-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]ethyl]benzonitrile
CID 43205885

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-2-(2-fluorophenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-2-(2-fluorophenyl)-1,3-oxazole-4-carbonitrile (CID 35181180) is 5-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-2-(2-fluorophenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-2-(2-fluorophenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-2-(2-fluorophenyl)-1,3-oxazole-4-carbonitrile is CN(C)[C@@H](CNc1oc(-c2ccccc2F)nc1C#N)c1cccs1.
What is the InChIKey of 5-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-2-(2-fluorophenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is PBLHDCMXFXLQCR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17FN4OS/c1-23(2)15(16-8-5-9-25-16)11-21-18-14(10-20)22-17(24-18)12-6-3-4-7-13(12)19/h3-9,15,21H,11H2,1-2H3/t15-/m0/s1.
What are the key properties of 5-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-2-(2-fluorophenyl)-1,3-oxazole-4-carbonitrile?
5-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-2-(2-fluorophenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 356.43 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-2-(2-fluorophenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 35181180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).