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

C14H15N3S — CID 54913077

IUPAC3-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]ethyl]benzonitrile
SMILESCc1csc(CNC(C)c2cccc(C#N)c2)n1
InChIInChI=1S/C14H15N3S/c1-10-9-18-14(17-10)8-16-11(2)13-5-3-4-12(6-13)7-15/h3-6,9,11,16H,8H2,1-2H3
InChIKeyWPYPPRFGOPJXIX-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.17
Rot. Bonds4

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

3-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]ethyl]benzonitrile (PubChem CID 54913077) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]ethyl]benzonitrile
PubChem CID54913077
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name3-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]ethyl]benzonitrile
SMILESCc1csc(CNC(C)c2cccc(C#N)c2)n1
InChIInChI=1S/C14H15N3S/c1-10-9-18-14(17-10)8-16-11(2)13-5-3-4-12(6-13)7-15/h3-6,9,11,16H,8H2,1-2H3
InChIKeyWPYPPRFGOPJXIX-UHFFFAOYSA-N
XLogP3.17
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
(1R)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-pyridin-4-ylethanamine
CID 81410306
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
4-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]ethyl]phenol
CID 54912829
1-(4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 54912925
methane;N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propan-2-amine;3-propan-2-ylbenzonitrile;yttrium
CID 158567612
(1R)-1-(4-methoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 81370935
1-(4-ethylphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 54912825
3-[1-[2-(2-bromothiophen-3-yl)ethylamino]ethyl]benzonitrile
CID 155960973
3-[1-(2-methoxyethylamino)ethyl]benzonitrile
CID 43756311
3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile
CID 102903956
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 94172136

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]ethyl]benzonitrile (CID 54913077) is 3-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]ethyl]benzonitrile is Cc1csc(CNC(C)c2cccc(C#N)c2)n1.
What is the InChIKey of 3-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]ethyl]benzonitrile?
The InChIKey is WPYPPRFGOPJXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-10-9-18-14(17-10)8-16-11(2)13-5-3-4-12(6-13)7-15/h3-6,9,11,16H,8H2,1-2H3.
What are the key properties of 3-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]ethyl]benzonitrile?
3-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]ethyl]benzonitrile has a molecular weight of 257.36 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]ethyl]benzonitrile is sourced from PubChem (CID 54913077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).