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

C13H20N2OS — CID 65257542

IUPAC2,2-dimethyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pentanenitrile
SMILESCc1ncsc1CCOCCCC(C)(C)C#N
InChIInChI=1S/C13H20N2OS/c1-11-12(17-10-15-11)5-8-16-7-4-6-13(2,3)9-14/h10H,4-8H2,1-3H3
InChIKeyPKRPJWXQTURDAY-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.34
Rot. Bonds7

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

2,2-dimethyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pentanenitrile (PubChem CID 65257542) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2,2-dimethyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pentanenitrile
PubChem CID65257542
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2,2-dimethyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pentanenitrile
SMILESCc1ncsc1CCOCCCC(C)(C)C#N
InChIInChI=1S/C13H20N2OS/c1-11-12(17-10-15-11)5-8-16-7-4-6-13(2,3)9-14/h10H,4-8H2,1-3H3
InChIKeyPKRPJWXQTURDAY-UHFFFAOYSA-N
XLogP3.34
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
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-6-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]hexanenitrile
CID 106710371
3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanenitrile
CID 24697504
2,2-dimethyl-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]butan-1-amine
CID 65248861
N-methyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pentan-1-amine
CID 62443422
2-ethyl-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanenitrile
CID 65379325
N'-hydroxy-2,2-dimethyl-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]butanimidamide
CID 77062748
5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-N-propylpentan-1-amine
CID 55077695
2-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propoxy]aniline
CID 43174424
2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butan-2-amine
CID 65015632
O-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]hydroxylamine
CID 11228942
ethyl 2-cyano-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoate
CID 114290119
4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1-phenylbutan-1-one
CID 62030778

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pentanenitrile (CID 65257542) is 2,2-dimethyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pentanenitrile is Cc1ncsc1CCOCCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pentanenitrile?
The InChIKey is PKRPJWXQTURDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-11-12(17-10-15-11)5-8-16-7-4-6-13(2,3)9-14/h10H,4-8H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pentanenitrile?
2,2-dimethyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pentanenitrile has a molecular weight of 252.38 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pentanenitrile is sourced from PubChem (CID 65257542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).