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

C14H15N3S — CID 81282821

IUPAC2-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile
SMILESCc1nc(CN(C)c2ccc(C#N)c(C)c2)cs1
InChIInChI=1S/C14H15N3S/c1-10-6-14(5-4-12(10)7-15)17(3)8-13-9-18-11(2)16-13/h4-6,9H,8H2,1-3H3
InChIKeyVGFNUWAFJUJQMM-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.27
Rot. Bonds3

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

2-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile (PubChem CID 81282821) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile
PubChem CID81282821
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name2-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile
SMILESCc1nc(CN(C)c2ccc(C#N)c(C)c2)cs1
InChIInChI=1S/C14H15N3S/c1-10-6-14(5-4-12(10)7-15)17(3)8-13-9-18-11(2)16-13/h4-6,9H,8H2,1-3H3
InChIKeyVGFNUWAFJUJQMM-UHFFFAOYSA-N
XLogP3.27
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile
CID 64540970
N'-hydroxy-2-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide
CID 81277355
2-fluoro-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]benzonitrile
CID 103758436
2-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridin-4-amine
CID 103721834
3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzoic acid
CID 102822761
4-cyano-3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 106832986
1-[2-bromo-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]phenyl]ethanone
CID 114068655
1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone
CID 104613603
2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzonitrile
CID 81281986
2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 81281823
2-chloro-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide
CID 62948030
N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(propan-2-ylamino)methyl]pyridin-4-amine
CID 62282160

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile?
The IUPAC name of 2-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile (CID 81282821) is 2-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile.
What is the SMILES notation for 2-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile?
The canonical SMILES for 2-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile is Cc1nc(CN(C)c2ccc(C#N)c(C)c2)cs1.
What is the InChIKey of 2-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile?
The InChIKey is VGFNUWAFJUJQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-10-6-14(5-4-12(10)7-15)17(3)8-13-9-18-11(2)16-13/h4-6,9H,8H2,1-3H3.
What are the key properties of 2-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile?
2-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile has a molecular weight of 257.36 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile is sourced from PubChem (CID 81282821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).