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

C11H17N3OS — CID 106381121

IUPAC2,2-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
SMILESCC(C)(C#N)CCCNCc1csc(=O)[nH]1
InChIInChI=1S/C11H17N3OS/c1-11(2,8-12)4-3-5-13-6-9-7-16-10(15)14-9/h7,13H,3-6H2,1-2H3,(H,14,15)
InChIKeyRZTHXRWWZMRCAO-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.86
Rot. Bonds6

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

2,2-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile (PubChem CID 106381121) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
PubChem CID106381121
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name2,2-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
SMILESCC(C)(C#N)CCCNCc1csc(=O)[nH]1
InChIInChI=1S/C11H17N3OS/c1-11(2,8-12)4-3-5-13-6-9-7-16-10(15)14-9/h7,13H,3-6H2,1-2H3,(H,14,15)
InChIKeyRZTHXRWWZMRCAO-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile
CID 65254097
4-[(2-tert-butylsulfonylethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106381142
4-[[4-(2-aminoethyl)heptylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181544
4-[[(3-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106381822
5-[(4-hydroxyphenyl)methylamino]-2,2-dimethylpentanenitrile
CID 114331783
4-[[2-(cyclopropylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381713
5-(ethylamino)-2,2-dimethylpentanenitrile
CID 65256305
4-[[(4-tert-butylcyclohexyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106379627
4-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380837
4-[[2-(2-aminoethoxy)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381718
N-butyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]acetamide
CID 106381106
4-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379748

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile (CID 106381121) is 2,2-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile is CC(C)(C#N)CCCNCc1csc(=O)[nH]1.
What is the InChIKey of 2,2-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile?
The InChIKey is RZTHXRWWZMRCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-11(2,8-12)4-3-5-13-6-9-7-16-10(15)14-9/h7,13H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2,2-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile?
2,2-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 2,2-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile is sourced from PubChem (CID 106381121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).