4-[1-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]benzonitrile

C15H17N3S — CID 55025430

IUPAC4-[1-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]benzonitrile
SMILESCCc1ncc(CNC(C)c2ccc(C#N)cc2)s1
InChIInChI=1S/C15H17N3S/c1-3-15-18-10-14(19-15)9-17-11(2)13-6-4-12(8-16)5-7-13/h4-7,10-11,17H,3,9H2,1-2H3
InChIKeyCRINOQIWFUMPMV-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.43
Rot. Bonds5

About 4-[1-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]benzonitrile

4-[1-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]benzonitrile (PubChem CID 55025430) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-[1-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]benzonitrile
PubChem CID55025430
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name4-[1-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]benzonitrile
SMILESCCc1ncc(CNC(C)c2ccc(C#N)cc2)s1
InChIInChI=1S/C15H17N3S/c1-3-15-18-10-14(19-15)9-17-11(2)13-6-4-12(8-16)5-7-13/h4-7,10-11,17H,3,9H2,1-2H3
InChIKeyCRINOQIWFUMPMV-UHFFFAOYSA-N
XLogP3.43
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 60982900
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-pyridin-4-ylethanamine
CID 54883465
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-(4-propan-2-yloxyphenyl)ethanamine
CID 60983008
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 60982911
(1S)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-thiophen-2-ylethanamine
CID 81399072
(1S)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 81374720
3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]pentanenitrile
CID 62645708
1-(2-chlorophenyl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 54883561
4-[1-(pyrimidin-5-ylmethylamino)ethyl]benzonitrile
CID 62758592
4-[1-[(4-chlorothiophen-2-yl)methylamino]ethyl]benzonitrile
CID 79420315
(1S)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 81397300
4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]benzonitrile
CID 54897525

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]benzonitrile (CID 55025430) is 4-[1-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]benzonitrile is CCc1ncc(CNC(C)c2ccc(C#N)cc2)s1.
What is the InChIKey of 4-[1-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]benzonitrile?
The InChIKey is CRINOQIWFUMPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-3-15-18-10-14(19-15)9-17-11(2)13-6-4-12(8-16)5-7-13/h4-7,10-11,17H,3,9H2,1-2H3.
What are the key properties of 4-[1-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]benzonitrile?
4-[1-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]benzonitrile has a molecular weight of 271.39 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]benzonitrile is sourced from PubChem (CID 55025430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).