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

C13H13N3S — CID 54942854

IUPAC3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)Cc1cscn1
InChIInChI=1S/C13H13N3S/c1-16(8-13-9-17-10-15-13)7-12-4-2-3-11(5-12)6-14/h2-5,9-10H,7-8H2,1H3
InChIKeyULRVKOYKLSDVCO-UHFFFAOYSA-N
MW243.34 g/mol
LogP2.65
Rot. Bonds4

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

3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile (PubChem CID 54942854) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile
PubChem CID54942854
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)Cc1cscn1
InChIInChI=1S/C13H13N3S/c1-16(8-13-9-17-10-15-13)7-12-4-2-3-11(5-12)6-14/h2-5,9-10H,7-8H2,1H3
InChIKeyULRVKOYKLSDVCO-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-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 55012359
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile
CID 54942356
2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile
CID 47984172
3-[[(6-hydrazinyl-2-pyridinyl)methyl-methylamino]methyl]benzonitrile
CID 79232014
3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile
CID 65476778
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]pyridine-2-carbonitrile
CID 62921108
3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile
CID 62968970
3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzonitrile
CID 60696115
1-(4-chlorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 47014021
2-amino-2-methyl-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]propanamide
CID 119883845
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile (CID 54942854) is 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile is CN(Cc1cccc(C#N)c1)Cc1cscn1.
What is the InChIKey of 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile?
The InChIKey is ULRVKOYKLSDVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c1-16(8-13-9-17-10-15-13)7-12-4-2-3-11(5-12)6-14/h2-5,9-10H,7-8H2,1H3.
What are the key properties of 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile?
3-[[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 3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 54942854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).