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

C15H16ClN3OS — CID 133337732

IUPAC3-chloro-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]benzonitrile
SMILESCOC(C)c1nc(CN(C)c2c(Cl)cccc2C#N)cs1
InChIInChI=1S/C15H16ClN3OS/c1-10(20-3)15-18-12(9-21-15)8-19(2)14-11(7-17)5-4-6-13(14)16/h4-6,9-10H,8H2,1-3H3
InChIKeyCIFFPUVGONYCJB-UHFFFAOYSA-N
MW321.83 g/mol
LogP4.01
Rot. Bonds5

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

3-chloro-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]benzonitrile (PubChem CID 133337732) has the molecular formula C15H16ClN3OS and a molecular weight of 321.83 g/mol. Its IUPAC name is 3-chloro-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]benzonitrile
PubChem CID133337732
Molecular FormulaC15H16ClN3OS
Molecular Weight321.83 g/mol
Exact Mass321.07
IUPAC Name3-chloro-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]benzonitrile
SMILESCOC(C)c1nc(CN(C)c2c(Cl)cccc2C#N)cs1
InChIInChI=1S/C15H16ClN3OS/c1-10(20-3)15-18-12(9-21-15)8-19(2)14-11(7-17)5-4-6-13(14)16/h4-6,9-10H,8H2,1-3H3
InChIKeyCIFFPUVGONYCJB-UHFFFAOYSA-N
XLogP4.01
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]imidazo[1,2-a]pyridine-3-carbonitrile
CID 166199097
5-chloro-N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N-methylpyrimidin-2-amine
CID 133337743
N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N-methyl-3-phenyl-1,2,4-thiadiazol-5-amine
CID 133337753
3-[2-(2,6-dichlorophenyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455008
N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1H-benzimidazol-2-amine
CID 133410822
N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,2-dimethylquinolin-4-amine
CID 133337708
4-ethyl-2-(1-methoxyethyl)-1,3-thiazole
CID 115680000
(1S)-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylethanamine
CID 95787187
1-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-1,3,3-trimethylurea
CID 99775487
2-(difluoromethyl)-N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N-methylquinazolin-4-amine
CID 133337716
3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455036
6-bromo-N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N-methylquinolin-2-amine
CID 133337737

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]benzonitrile?
The IUPAC name of 3-chloro-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]benzonitrile (CID 133337732) is 3-chloro-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]benzonitrile?
The canonical SMILES for 3-chloro-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]benzonitrile is COC(C)c1nc(CN(C)c2c(Cl)cccc2C#N)cs1.
What is the InChIKey of 3-chloro-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]benzonitrile?
The InChIKey is CIFFPUVGONYCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3OS/c1-10(20-3)15-18-12(9-21-15)8-19(2)14-11(7-17)5-4-6-13(14)16/h4-6,9-10H,8H2,1-3H3.
What are the key properties of 3-chloro-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]benzonitrile?
3-chloro-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]benzonitrile has a molecular weight of 321.83 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]benzonitrile is sourced from PubChem (CID 133337732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).