2-methyl-4-(1,3-oxazol-2-ylsulfanyl)-2-(propylamino)butanenitrile

C11H17N3OS — CID 106924698

IUPAC2-methyl-4-(1,3-oxazol-2-ylsulfanyl)-2-(propylamino)butanenitrile
SMILESCCCNC(C)(C#N)CCSc1ncco1
InChIInChI=1S/C11H17N3OS/c1-3-5-14-11(2,9-12)4-8-16-10-13-6-7-15-10/h6-7,14H,3-5,8H2,1-2H3
InChIKeyWRVOTLLOJJSYNF-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.44
Rot. Bonds7

About 2-methyl-4-(1,3-oxazol-2-ylsulfanyl)-2-(propylamino)butanenitrile

2-methyl-4-(1,3-oxazol-2-ylsulfanyl)-2-(propylamino)butanenitrile (PubChem CID 106924698) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-methyl-4-(1,3-oxazol-2-ylsulfanyl)-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name2-methyl-4-(1,3-oxazol-2-ylsulfanyl)-2-(propylamino)butanenitrile
PubChem CID106924698
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name2-methyl-4-(1,3-oxazol-2-ylsulfanyl)-2-(propylamino)butanenitrile
SMILESCCCNC(C)(C#N)CCSc1ncco1
InChIInChI=1S/C11H17N3OS/c1-3-5-14-11(2,9-12)4-8-16-10-13-6-7-15-10/h6-7,14H,3-5,8H2,1-2H3
InChIKeyWRVOTLLOJJSYNF-UHFFFAOYSA-N
XLogP2.44
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(ethylamino)-2-methyl-4-(1,3-oxazol-2-ylsulfanyl)butanenitrile
CID 106924664
2-methyl-4-(1,3-oxazol-2-ylsulfanyl)-2-(propylamino)butanamide
CID 106924972
N-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]butan-1-amine
CID 106925756
3-(1,3-oxazol-2-ylsulfanyl)propanenitrile
CID 106922507
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butanenitrile
CID 55129048
4-(1,3-oxazol-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 106924647
2-(1,3-oxazol-2-ylsulfanylmethyl)-N-propylprop-2-en-1-amine
CID 106924246
6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propylamino)hexanenitrile
CID 66128529
2-methoxy-N-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]ethanamine
CID 106925810
2-(3-chloropropylsulfanyl)-1,3-oxazole
CID 106920963
ethyl 2-methyl-5-(1,3-oxazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 106924910
4-(1,3-oxazol-2-ylsulfanyl)butan-2-amine
CID 106927407

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,3-oxazol-2-ylsulfanyl)-2-(propylamino)butanenitrile?
The IUPAC name of 2-methyl-4-(1,3-oxazol-2-ylsulfanyl)-2-(propylamino)butanenitrile (CID 106924698) is 2-methyl-4-(1,3-oxazol-2-ylsulfanyl)-2-(propylamino)butanenitrile.
What is the SMILES notation for 2-methyl-4-(1,3-oxazol-2-ylsulfanyl)-2-(propylamino)butanenitrile?
The canonical SMILES for 2-methyl-4-(1,3-oxazol-2-ylsulfanyl)-2-(propylamino)butanenitrile is CCCNC(C)(C#N)CCSc1ncco1.
What is the InChIKey of 2-methyl-4-(1,3-oxazol-2-ylsulfanyl)-2-(propylamino)butanenitrile?
The InChIKey is WRVOTLLOJJSYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-3-5-14-11(2,9-12)4-8-16-10-13-6-7-15-10/h6-7,14H,3-5,8H2,1-2H3.
What are the key properties of 2-methyl-4-(1,3-oxazol-2-ylsulfanyl)-2-(propylamino)butanenitrile?
2-methyl-4-(1,3-oxazol-2-ylsulfanyl)-2-(propylamino)butanenitrile has a molecular weight of 239.34 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,3-oxazol-2-ylsulfanyl)-2-(propylamino)butanenitrile is sourced from PubChem (CID 106924698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).