4-[1-[(5-chlorothiadiazol-4-yl)methyl-ethylamino]ethyl]benzonitrile

C14H15ClN4S — CID 51091044

IUPAC4-[1-[(5-chlorothiadiazol-4-yl)methyl-ethylamino]ethyl]benzonitrile
SMILESCCN(Cc1nnsc1Cl)C(C)c1ccc(C#N)cc1
InChIInChI=1S/C14H15ClN4S/c1-3-19(9-13-14(15)20-18-17-13)10(2)12-6-4-11(8-16)5-7-12/h4-7,10H,3,9H2,1-2H3
InChIKeyAFOYVOIWNXTKQA-UHFFFAOYSA-N
MW306.82 g/mol
LogP3.65
Rot. Bonds5

About 4-[1-[(5-chlorothiadiazol-4-yl)methyl-ethylamino]ethyl]benzonitrile

4-[1-[(5-chlorothiadiazol-4-yl)methyl-ethylamino]ethyl]benzonitrile (PubChem CID 51091044) has the molecular formula C14H15ClN4S and a molecular weight of 306.82 g/mol. Its IUPAC name is 4-[1-[(5-chlorothiadiazol-4-yl)methyl-ethylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(5-chlorothiadiazol-4-yl)methyl-ethylamino]ethyl]benzonitrile
PubChem CID51091044
Molecular FormulaC14H15ClN4S
Molecular Weight306.82 g/mol
Exact Mass306.07
IUPAC Name4-[1-[(5-chlorothiadiazol-4-yl)methyl-ethylamino]ethyl]benzonitrile
SMILESCCN(Cc1nnsc1Cl)C(C)c1ccc(C#N)cc1
InChIInChI=1S/C14H15ClN4S/c1-3-19(9-13-14(15)20-18-17-13)10(2)12-6-4-11(8-16)5-7-12/h4-7,10H,3,9H2,1-2H3
InChIKeyAFOYVOIWNXTKQA-UHFFFAOYSA-N
XLogP3.65
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]propan-2-amine
CID 43408641
1-(3-chlorophenyl)-N-[(5-chlorothiadiazol-4-yl)methyl]-N-methylmethanamine
CID 47013665
4-[[(5-Chlorothiadiazol-4-yl)methyl-propylamino]methyl]benzonitrile
CID 47039000
3-[[(5-Chlorothiadiazol-4-yl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile
CID 47056885
4-[[(5-Chlorothiadiazol-4-yl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 51098705
N-[(3-chlorophenyl)methyl]-N-[(5-chlorothiadiazol-4-yl)methyl]propan-2-amine
CID 52274516
4-[(4-Benzylpiperazin-1-yl)methyl]-5-chlorothiadiazole
CID 43407815
5-Chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole
CID 51075593
N-[(5-chlorothiadiazol-4-yl)methyl]-2,2,2-trifluoro-N-methyl-1-phenylethanamine
CID 53601427
N-[(5-chlorothiadiazol-4-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine
CID 43408737
N-[(5-chlorothiadiazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]cyclopropanamine
CID 45799075
N-[(5-chlorothiadiazol-4-yl)methyl]-1-(2,5-difluorophenyl)-N-methylethanamine
CID 45833850

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-chlorothiadiazol-4-yl)methyl-ethylamino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(5-chlorothiadiazol-4-yl)methyl-ethylamino]ethyl]benzonitrile (CID 51091044) is 4-[1-[(5-chlorothiadiazol-4-yl)methyl-ethylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(5-chlorothiadiazol-4-yl)methyl-ethylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(5-chlorothiadiazol-4-yl)methyl-ethylamino]ethyl]benzonitrile is CCN(Cc1nnsc1Cl)C(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[(5-chlorothiadiazol-4-yl)methyl-ethylamino]ethyl]benzonitrile?
The InChIKey is AFOYVOIWNXTKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4S/c1-3-19(9-13-14(15)20-18-17-13)10(2)12-6-4-11(8-16)5-7-12/h4-7,10H,3,9H2,1-2H3.
What are the key properties of 4-[1-[(5-chlorothiadiazol-4-yl)methyl-ethylamino]ethyl]benzonitrile?
4-[1-[(5-chlorothiadiazol-4-yl)methyl-ethylamino]ethyl]benzonitrile has a molecular weight of 306.82 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-chlorothiadiazol-4-yl)methyl-ethylamino]ethyl]benzonitrile is sourced from PubChem (CID 51091044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).