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

C16H17ClN4OS — CID 53498214

IUPAC3-[[(5-chlorothiadiazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile
SMILESN#Cc1cccc(CN(Cc2nnsc2Cl)CC2CCCO2)c1
InChIInChI=1S/C16H17ClN4OS/c17-16-15(19-20-23-16)11-21(10-14-5-2-6-22-14)9-13-4-1-3-12(7-13)8-18/h1,3-4,7,14H,2,5-6,9-11H2
InChIKeyIPCWBRWHEXQMAF-UHFFFAOYSA-N
MW348.86 g/mol
LogP3.24
Rot. Bonds6

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

3-[[(5-chlorothiadiazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile (PubChem CID 53498214) has the molecular formula C16H17ClN4OS and a molecular weight of 348.86 g/mol. Its IUPAC name is 3-[[(5-chlorothiadiazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(5-chlorothiadiazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile
PubChem CID53498214
Molecular FormulaC16H17ClN4OS
Molecular Weight348.86 g/mol
Exact Mass348.08
IUPAC Name3-[[(5-chlorothiadiazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile
SMILESN#Cc1cccc(CN(Cc2nnsc2Cl)CC2CCCO2)c1
InChIInChI=1S/C16H17ClN4OS/c17-16-15(19-20-23-16)11-21(10-14-5-2-6-22-14)9-13-4-1-3-12(7-13)8-18/h1,3-4,7,14H,2,5-6,9-11H2
InChIKeyIPCWBRWHEXQMAF-UHFFFAOYSA-N
XLogP3.24
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-chlorothiadiazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(5-chlorothiadiazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile (CID 53498214) is 3-[[(5-chlorothiadiazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(5-chlorothiadiazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(5-chlorothiadiazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile is N#Cc1cccc(CN(Cc2nnsc2Cl)CC2CCCO2)c1.
What is the InChIKey of 3-[[(5-chlorothiadiazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile?
The InChIKey is IPCWBRWHEXQMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4OS/c17-16-15(19-20-23-16)11-21(10-14-5-2-6-22-14)9-13-4-1-3-12(7-13)8-18/h1,3-4,7,14H,2,5-6,9-11H2.
What are the key properties of 3-[[(5-chlorothiadiazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile?
3-[[(5-chlorothiadiazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile has a molecular weight of 348.86 g/mol, XLogP of 3.24, 6 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-(oxolan-2-ylmethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 53498214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).