4,4-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile

C11H17N3OS — CID 106379618

IUPAC4,4-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
SMILESCC(C)(CCC#N)CNCc1csc(=O)[nH]1
InChIInChI=1S/C11H17N3OS/c1-11(2,4-3-5-12)8-13-6-9-7-16-10(15)14-9/h7,13H,3-4,6,8H2,1-2H3,(H,14,15)
InChIKeyWSCJJBIZPSYPEY-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.86
Rot. Bonds6

About 4,4-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile

4,4-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile (PubChem CID 106379618) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 4,4-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
PubChem CID106379618
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name4,4-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
SMILESCC(C)(CCC#N)CNCc1csc(=O)[nH]1
InChIInChI=1S/C11H17N3OS/c1-11(2,4-3-5-12)8-13-6-9-7-16-10(15)14-9/h7,13H,3-4,6,8H2,1-2H3,(H,14,15)
InChIKeyWSCJJBIZPSYPEY-UHFFFAOYSA-N
XLogP1.86
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3,3-dimethylcyclopentyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379699
4-[(5-methylhexan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379893
4-[(pentylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380015
4-[(2-methylpentylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380059
4-[(3,3-dimethylbutylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380060
4-[(4-methylpentan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380138
4-[[(2,2-dimethylcyclopentyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380528
4-[(4-methylpentylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380659
5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
CID 106380676
2,2-dimethyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]hexanenitrile
CID 106380764
2,2-dimethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile
CID 106380890
3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
CID 106381022

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile?
The IUPAC name of 4,4-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile (CID 106379618) is 4,4-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile.
What is the SMILES notation for 4,4-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile?
The canonical SMILES for 4,4-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile is CC(C)(CCC#N)CNCc1csc(=O)[nH]1.
What is the InChIKey of 4,4-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile?
The InChIKey is WSCJJBIZPSYPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-11(2,4-3-5-12)8-13-6-9-7-16-10(15)14-9/h7,13H,3-4,6,8H2,1-2H3,(H,14,15).
What are the key properties of 4,4-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile?
4,4-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile has a molecular weight of 239.34 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile is sourced from PubChem (CID 106379618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).