3-[[(2R)-1-ethylpyrrolidin-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

C14H20N4S — CID 8811959

IUPAC3-[[(2R)-1-ethylpyrrolidin-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCCN1CCC[C@@H]1C/N=C/C(C#N)c1nc(C)cs1
InChIInChI=1S/C14H20N4S/c1-3-18-6-4-5-13(18)9-16-8-12(7-15)14-17-11(2)10-19-14/h8,10,12-13H,3-6,9H2,1-2H3/b16-8+/t12?,13-/m1/s1
InChIKeyICMZVTDPCZEIJI-BKSBGLKTSA-N
MW276.41 g/mol
LogP2.61
Rot. Bonds5

About 3-[[(2R)-1-ethylpyrrolidin-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

3-[[(2R)-1-ethylpyrrolidin-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (PubChem CID 8811959) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is 3-[[(2R)-1-ethylpyrrolidin-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.

Molecular Properties

Compound Name3-[[(2R)-1-ethylpyrrolidin-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
PubChem CID8811959
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC Name3-[[(2R)-1-ethylpyrrolidin-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCCN1CCC[C@@H]1C/N=C/C(C#N)c1nc(C)cs1
InChIInChI=1S/C14H20N4S/c1-3-18-6-4-5-13(18)9-16-8-12(7-15)14-17-11(2)10-19-14/h8,10,12-13H,3-6,9H2,1-2H3/b16-8+/t12?,13-/m1/s1
InChIKeyICMZVTDPCZEIJI-BKSBGLKTSA-N
XLogP2.61
TPSA52.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-ethylpyrrolidin-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The IUPAC name of 3-[[(2R)-1-ethylpyrrolidin-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (CID 8811959) is 3-[[(2R)-1-ethylpyrrolidin-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.
What is the SMILES notation for 3-[[(2R)-1-ethylpyrrolidin-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The canonical SMILES for 3-[[(2R)-1-ethylpyrrolidin-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is CCN1CCC[C@@H]1C/N=C/C(C#N)c1nc(C)cs1.
What is the InChIKey of 3-[[(2R)-1-ethylpyrrolidin-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The InChIKey is ICMZVTDPCZEIJI-BKSBGLKTSA-N. The full InChI is InChI=1S/C14H20N4S/c1-3-18-6-4-5-13(18)9-16-8-12(7-15)14-17-11(2)10-19-14/h8,10,12-13H,3-6,9H2,1-2H3/b16-8+/t12?,13-/m1/s1.
What are the key properties of 3-[[(2R)-1-ethylpyrrolidin-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
3-[[(2R)-1-ethylpyrrolidin-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile has a molecular weight of 276.41 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-ethylpyrrolidin-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is sourced from PubChem (CID 8811959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).