4-(1,3-oxazol-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile

C16H19N3OS — CID 106924647

IUPAC4-(1,3-oxazol-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)(CCSc1ncco1)c1ccccc1
InChIInChI=1S/C16H19N3OS/c1-13(2)19-16(12-17,14-6-4-3-5-7-14)8-11-21-15-18-9-10-20-15/h3-7,9-10,13,19H,8,11H2,1-2H3
InChIKeyDNTVFROSQUZKSB-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.57
Rot. Bonds7

About 4-(1,3-oxazol-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile

4-(1,3-oxazol-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile (PubChem CID 106924647) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 4-(1,3-oxazol-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(1,3-oxazol-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
PubChem CID106924647
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name4-(1,3-oxazol-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)(CCSc1ncco1)c1ccccc1
InChIInChI=1S/C16H19N3OS/c1-13(2)19-16(12-17,14-6-4-3-5-7-14)8-11-21-15-18-9-10-20-15/h3-7,9-10,13,19H,8,11H2,1-2H3
InChIKeyDNTVFROSQUZKSB-UHFFFAOYSA-N
XLogP3.57
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopropylamino)-3-(1,3-oxazol-2-ylsulfanyl)-2-phenylpropanenitrile
CID 106924673
4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116693027
3-(2-methylfuran-3-yl)sulfanyl-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 107781756
4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116693417
4-(4-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116692718
2-(ethylamino)-2-methyl-4-(1,3-oxazol-2-ylsulfanyl)butanenitrile
CID 106924664
2-methyl-4-(1,3-oxazol-2-ylsulfanyl)-2-(propylamino)butanenitrile
CID 106924698
2-(ethylamino)-2-phenyl-4-pyrazin-2-ylsulfanylbutanenitrile
CID 116693349
3-[2-(dimethylamino)ethyl-methylamino]-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 63698566
3-(1,3-oxazol-2-ylsulfanyl)propanenitrile
CID 106922507
3-(3,3-dimethylbutoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 66227659
N-methyl-4-(1,3-oxazol-2-ylsulfanyl)butan-2-amine
CID 106927457

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-oxazol-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(1,3-oxazol-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile (CID 106924647) is 4-(1,3-oxazol-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(1,3-oxazol-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(1,3-oxazol-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile is CC(C)NC(C#N)(CCSc1ncco1)c1ccccc1.
What is the InChIKey of 4-(1,3-oxazol-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile?
The InChIKey is DNTVFROSQUZKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-13(2)19-16(12-17,14-6-4-3-5-7-14)8-11-21-15-18-9-10-20-15/h3-7,9-10,13,19H,8,11H2,1-2H3.
What are the key properties of 4-(1,3-oxazol-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile?
4-(1,3-oxazol-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile has a molecular weight of 301.42 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-oxazol-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 106924647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).