4-[[(5-chlorothiadiazol-4-yl)methyl-propan-2-ylamino]methyl]benzonitrile

C14H15ClN4S — CID 51098705

IUPAC4-[[(5-chlorothiadiazol-4-yl)methyl-propan-2-ylamino]methyl]benzonitrile
SMILESCC(C)N(Cc1ccc(C#N)cc1)Cc1nnsc1Cl
InChIInChI=1S/C14H15ClN4S/c1-10(2)19(9-13-14(15)20-18-17-13)8-12-5-3-11(7-16)4-6-12/h3-6,10H,8-9H2,1-2H3
InChIKeyZJDUYEFRWVBDHE-UHFFFAOYSA-N
MW306.82 g/mol
LogP3.47
Rot. Bonds5

About 4-[[(5-chlorothiadiazol-4-yl)methyl-propan-2-ylamino]methyl]benzonitrile

4-[[(5-chlorothiadiazol-4-yl)methyl-propan-2-ylamino]methyl]benzonitrile (PubChem CID 51098705) has the molecular formula C14H15ClN4S and a molecular weight of 306.82 g/mol. Its IUPAC name is 4-[[(5-chlorothiadiazol-4-yl)methyl-propan-2-ylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(5-chlorothiadiazol-4-yl)methyl-propan-2-ylamino]methyl]benzonitrile
PubChem CID51098705
Molecular FormulaC14H15ClN4S
Molecular Weight306.82 g/mol
Exact Mass306.07
IUPAC Name4-[[(5-chlorothiadiazol-4-yl)methyl-propan-2-ylamino]methyl]benzonitrile
SMILESCC(C)N(Cc1ccc(C#N)cc1)Cc1nnsc1Cl
InChIInChI=1S/C14H15ClN4S/c1-10(2)19(9-13-14(15)20-18-17-13)8-12-5-3-11(7-16)4-6-12/h3-6,10H,8-9H2,1-2H3
InChIKeyZJDUYEFRWVBDHE-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
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-[1-[(5-Chlorothiadiazol-4-yl)methyl-ethylamino]ethyl]benzonitrile
CID 51091044
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-[[(5-chlorothiadiazol-4-yl)methyl-propan-2-ylamino]methyl]benzonitrile?
The IUPAC name of 4-[[(5-chlorothiadiazol-4-yl)methyl-propan-2-ylamino]methyl]benzonitrile (CID 51098705) is 4-[[(5-chlorothiadiazol-4-yl)methyl-propan-2-ylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(5-chlorothiadiazol-4-yl)methyl-propan-2-ylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[(5-chlorothiadiazol-4-yl)methyl-propan-2-ylamino]methyl]benzonitrile is CC(C)N(Cc1ccc(C#N)cc1)Cc1nnsc1Cl.
What is the InChIKey of 4-[[(5-chlorothiadiazol-4-yl)methyl-propan-2-ylamino]methyl]benzonitrile?
The InChIKey is ZJDUYEFRWVBDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4S/c1-10(2)19(9-13-14(15)20-18-17-13)8-12-5-3-11(7-16)4-6-12/h3-6,10H,8-9H2,1-2H3.
What are the key properties of 4-[[(5-chlorothiadiazol-4-yl)methyl-propan-2-ylamino]methyl]benzonitrile?
4-[[(5-chlorothiadiazol-4-yl)methyl-propan-2-ylamino]methyl]benzonitrile has a molecular weight of 306.82 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chlorothiadiazol-4-yl)methyl-propan-2-ylamino]methyl]benzonitrile is sourced from PubChem (CID 51098705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).