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

C14H15N3S — CID 113338467

IUPAC2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]benzonitrile
SMILESCCc1cnc(CNCc2ccccc2C#N)s1
InChIInChI=1S/C14H15N3S/c1-2-13-9-17-14(18-13)10-16-8-12-6-4-3-5-11(12)7-15/h3-6,9,16H,2,8,10H2,1H3
InChIKeyNPVQFDPFALVFOS-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.87
Rot. Bonds5

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

2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]benzonitrile (PubChem CID 113338467) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]benzonitrile
PubChem CID113338467
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]benzonitrile
SMILESCCc1cnc(CNCc2ccccc2C#N)s1
InChIInChI=1S/C14H15N3S/c1-2-13-9-17-14(18-13)10-16-8-12-6-4-3-5-11(12)7-15/h3-6,9,16H,2,8,10H2,1H3
InChIKeyNPVQFDPFALVFOS-UHFFFAOYSA-N
XLogP2.87
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethyl-1,3-thiazol-5-yl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103741081
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(5-ethyl-1,3-thiazol-2-yl)methanamine
CID 104879256
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 103701893
1-(5-ethyl-1,3-thiazol-2-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103702011
1-(4-chloro-2-methylphenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 104854283
2-bromo-6-[(5-ethyl-1,3-thiazol-2-yl)methylamino]benzonitrile
CID 114127723
2-[(cyanomethylamino)methyl]benzonitrile
CID 46942219
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(2-ethylphenyl)methanamine
CID 104879207
2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 103884452
1-(4-chlorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103701879
4-[(5-ethyl-1,3-thiazol-2-yl)methylamino]-2-methylpyrimidine-5-carbonitrile
CID 112755210
4-chloro-2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]phenol
CID 103701993

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]benzonitrile (CID 113338467) is 2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]benzonitrile is CCc1cnc(CNCc2ccccc2C#N)s1.
What is the InChIKey of 2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]benzonitrile?
The InChIKey is NPVQFDPFALVFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-2-13-9-17-14(18-13)10-16-8-12-6-4-3-5-11(12)7-15/h3-6,9,16H,2,8,10H2,1H3.
What are the key properties of 2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]benzonitrile?
2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]benzonitrile has a molecular weight of 257.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 113338467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).