4-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile

C17H14FN3S — CID 18154497

IUPAC4-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
SMILESCN(Cc1nc2ccccc2s1)Cc1ccc(C#N)cc1F
InChIInChI=1S/C17H14FN3S/c1-21(10-13-7-6-12(9-19)8-14(13)18)11-17-20-15-4-2-3-5-16(15)22-17/h2-8H,10-11H2,1H3
InChIKeyDSDAQNCSOPRXBX-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.94
Rot. Bonds4

About 4-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile

4-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile (PubChem CID 18154497) has the molecular formula C17H14FN3S and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
PubChem CID18154497
Molecular FormulaC17H14FN3S
Molecular Weight311.39 g/mol
Exact Mass311.09
IUPAC Name4-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
SMILESCN(Cc1nc2ccccc2s1)Cc1ccc(C#N)cc1F
InChIInChI=1S/C17H14FN3S/c1-21(10-13-7-6-12(9-19)8-14(13)18)11-17-20-15-4-2-3-5-16(15)22-17/h2-8H,10-11H2,1H3
InChIKeyDSDAQNCSOPRXBX-UHFFFAOYSA-N
XLogP3.94
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
CID 43458571
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
CID 60703914
3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 32690208
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine
CID 81492934
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3,4-difluorophenyl)ethanol
CID 110897730
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide
CID 8561127
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(2,5-difluorophenyl)ethanol
CID 110897729
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62860429
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-(2-propyl-1,3-thiazol-4-yl)methanamine
CID 134052869

Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile (CID 18154497) is 4-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile is CN(Cc1nc2ccccc2s1)Cc1ccc(C#N)cc1F.
What is the InChIKey of 4-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile?
The InChIKey is DSDAQNCSOPRXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3S/c1-21(10-13-7-6-12(9-19)8-14(13)18)11-17-20-15-4-2-3-5-16(15)22-17/h2-8H,10-11H2,1H3.
What are the key properties of 4-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile?
4-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile has a molecular weight of 311.39 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 18154497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).