3-[[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile

C14H15ClN4OS — CID 47056885

IUPAC3-[[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile
SMILESCOCCN(Cc1cccc(C#N)c1)Cc1nnsc1Cl
InChIInChI=1S/C14H15ClN4OS/c1-20-6-5-19(10-13-14(15)21-18-17-13)9-12-4-2-3-11(7-12)8-16/h2-4,7H,5-6,9-10H2,1H3
InChIKeyOTYAFECLVJEVIK-UHFFFAOYSA-N
MW322.82 g/mol
LogP2.71
Rot. Bonds7

About 3-[[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile

3-[[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile (PubChem CID 47056885) has the molecular formula C14H15ClN4OS and a molecular weight of 322.82 g/mol. Its IUPAC name is 3-[[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile
PubChem CID47056885
Molecular FormulaC14H15ClN4OS
Molecular Weight322.82 g/mol
Exact Mass322.07
IUPAC Name3-[[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile
SMILESCOCCN(Cc1cccc(C#N)c1)Cc1nnsc1Cl
InChIInChI=1S/C14H15ClN4OS/c1-20-6-5-19(10-13-14(15)21-18-17-13)9-12-4-2-3-11(7-12)8-16/h2-4,7H,5-6,9-10H2,1H3
InChIKeyOTYAFECLVJEVIK-UHFFFAOYSA-N
XLogP2.71
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(5-Chlorothiadiazol-4-yl)methyl-propylamino]methyl]benzonitrile
CID 47039000
4-[1-[(5-Chlorothiadiazol-4-yl)methyl-ethylamino]ethyl]benzonitrile
CID 51091044
4-[[(5-Chlorothiadiazol-4-yl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 51098705
4-[[(5-Chlorothiadiazol-4-yl)methyl-ethylamino]methyl]-3-fluorobenzonitrile
CID 47038996
N-[(5-chlorothiadiazol-4-yl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine
CID 47053864
4-[[4-[(5-Chlorothiadiazol-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 34143733
N-[(5-chlorothiadiazol-4-yl)methyl]-N-methyl-1-phenylmethanamine
CID 43408475
N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]ethanamine
CID 43408616
5-Chloro-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]thiadiazole
CID 45851622
3-[[(5-Chlorothiadiazol-4-yl)methyl-methylamino]methyl]benzonitrile
CID 47170801
3-[[(5-Chlorothiadiazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile
CID 53498214
2-[Benzyl-[(5-chlorothiadiazol-4-yl)methyl]amino]-3-methylbutan-1-ol
CID 56792918

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile (CID 47056885) is 3-[[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile is COCCN(Cc1cccc(C#N)c1)Cc1nnsc1Cl.
What is the InChIKey of 3-[[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile?
The InChIKey is OTYAFECLVJEVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4OS/c1-20-6-5-19(10-13-14(15)21-18-17-13)9-12-4-2-3-11(7-12)8-16/h2-4,7H,5-6,9-10H2,1H3.
What are the key properties of 3-[[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile?
3-[[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile has a molecular weight of 322.82 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 47056885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).