2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile

C13H13N3S — CID 47984172

IUPAC2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile
SMILESCN(Cc1cscn1)Cc1ccccc1C#N
InChIInChI=1S/C13H13N3S/c1-16(8-13-9-17-10-15-13)7-12-5-3-2-4-11(12)6-14/h2-5,9-10H,7-8H2,1H3
InChIKeyWMHZPWSSERFFBO-UHFFFAOYSA-N
MW243.34 g/mol
LogP2.65
Rot. Bonds4

About 2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile

2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile (PubChem CID 47984172) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile
PubChem CID47984172
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile
SMILESCN(Cc1cscn1)Cc1ccccc1C#N
InChIInChI=1S/C13H13N3S/c1-16(8-13-9-17-10-15-13)7-12-5-3-2-4-11(12)6-14/h2-5,9-10H,7-8H2,1H3
InChIKeyWMHZPWSSERFFBO-UHFFFAOYSA-N
XLogP2.65
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 55012118
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]pyridine-2-carbonitrile
CID 62921108
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile
CID 54942854
3-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile
CID 107106729
[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-2-pyridinyl]methanamine
CID 62895863
1-(2-cyanophenyl)-N-(1,3-thiazol-4-ylmethyl)methanesulfonamide
CID 63823577
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]pyridine-2-carboxylic acid
CID 55146900
2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzonitrile
CID 60696333
2-[[2-aminoethyl(methyl)amino]methyl]benzonitrile
CID 62686462
3-[methyl(1,3-thiazol-4-ylmethyl)amino]pyridazine-4-carbonitrile
CID 80510270
N-ethyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-nitroaniline
CID 62181919
2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile
CID 47406299

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile?
The IUPAC name of 2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile (CID 47984172) is 2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile is CN(Cc1cscn1)Cc1ccccc1C#N.
What is the InChIKey of 2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile?
The InChIKey is WMHZPWSSERFFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c1-16(8-13-9-17-10-15-13)7-12-5-3-2-4-11(12)6-14/h2-5,9-10H,7-8H2,1H3.
What are the key properties of 2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile?
2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile has a molecular weight of 243.34 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 47984172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).