2,2-dimethyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pentanenitrile

C13H21N3S — CID 65253845

IUPAC2,2-dimethyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pentanenitrile
SMILESCc1csc(C(C)NCCCC(C)(C)C#N)n1
InChIInChI=1S/C13H21N3S/c1-10-8-17-12(16-10)11(2)15-7-5-6-13(3,4)9-14/h8,11,15H,5-7H2,1-4H3
InChIKeyYYMCBMPLKDMRAM-UHFFFAOYSA-N
MW251.40 g/mol
LogP3.43
Rot. Bonds6

About 2,2-dimethyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pentanenitrile

2,2-dimethyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pentanenitrile (PubChem CID 65253845) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 2,2-dimethyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pentanenitrile
PubChem CID65253845
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name2,2-dimethyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pentanenitrile
SMILESCc1csc(C(C)NCCCC(C)(C)C#N)n1
InChIInChI=1S/C13H21N3S/c1-10-8-17-12(16-10)11(2)15-7-5-6-13(3,4)9-14/h8,11,15H,5-7H2,1-4H3
InChIKeyYYMCBMPLKDMRAM-UHFFFAOYSA-N
XLogP3.43
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
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-[1-(4-methylphenyl)ethylamino]pentanenitrile
CID 65254256
N-(2-methylsulfanylethyl)-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 104579189
2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile
CID 81410476
2,2-dimethyl-6-(1-pyridin-4-ylethylamino)hexanenitrile
CID 106709081
2,2-dimethyl-4-[1-(1,3-thiazol-2-yl)ethylamino]butanenitrile
CID 65253484
5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile
CID 81353286
2-(3-hydroxypropylamino)-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile
CID 104770292
6-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-2,2-dimethylhexanenitrile
CID 106709428
3,5-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 78924656
5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile
CID 65253932
6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
CID 106709482
2,2-dimethyl-6-[[(1R)-1-pyridin-3-ylethyl]amino]hexanenitrile
CID 106709505

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pentanenitrile (CID 65253845) is 2,2-dimethyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pentanenitrile is Cc1csc(C(C)NCCCC(C)(C)C#N)n1.
What is the InChIKey of 2,2-dimethyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pentanenitrile?
The InChIKey is YYMCBMPLKDMRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-10-8-17-12(16-10)11(2)15-7-5-6-13(3,4)9-14/h8,11,15H,5-7H2,1-4H3.
What are the key properties of 2,2-dimethyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pentanenitrile?
2,2-dimethyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pentanenitrile has a molecular weight of 251.40 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pentanenitrile is sourced from PubChem (CID 65253845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).