3-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]methyl]benzonitrile

C16H19N5S — CID 167935104

IUPAC3-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]methyl]benzonitrile
SMILESCc1nnc(NC2CCN(Cc3cccc(C#N)c3)CC2)s1
InChIInChI=1S/C16H19N5S/c1-12-19-20-16(22-12)18-15-5-7-21(8-6-15)11-14-4-2-3-13(9-14)10-17/h2-4,9,15H,5-8,11H2,1H3,(H,18,20)
InChIKeyBGLHMYJHVDSRMP-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.79
Rot. Bonds4

About 3-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]methyl]benzonitrile

3-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]methyl]benzonitrile (PubChem CID 167935104) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is 3-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]methyl]benzonitrile
PubChem CID167935104
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC Name3-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]methyl]benzonitrile
SMILESCc1nnc(NC2CCN(Cc3cccc(C#N)c3)CC2)s1
InChIInChI=1S/C16H19N5S/c1-12-19-20-16(22-12)18-15-5-7-21(8-6-15)11-14-4-2-3-13(9-14)10-17/h2-4,9,15H,5-8,11H2,1H3,(H,18,20)
InChIKeyBGLHMYJHVDSRMP-UHFFFAOYSA-N
XLogP2.79
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
N-(1-benzylpiperidin-4-yl)-5-ethyl-1,3,4-thiadiazol-2-amine
CID 107648132
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
N-(1-benzylpiperidin-4-yl)-5-cyclopropyl-1,3,4-thiadiazol-2-amine
CID 133366013
3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile
CID 114236948
3-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 51104304
2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 47018326
3-[(1-benzylpiperidin-4-yl)amino]-4-fluorobenzonitrile
CID 21015031
3-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile
CID 167987416
(Z)-but-2-enoic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzonitrile
CID 90724043
2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]acetamide
CID 64982972
3-[[4-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile
CID 24734913

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]methyl]benzonitrile (CID 167935104) is 3-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]methyl]benzonitrile is Cc1nnc(NC2CCN(Cc3cccc(C#N)c3)CC2)s1.
What is the InChIKey of 3-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is BGLHMYJHVDSRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S/c1-12-19-20-16(22-12)18-15-5-7-21(8-6-15)11-14-4-2-3-13(9-14)10-17/h2-4,9,15H,5-8,11H2,1H3,(H,18,20).
What are the key properties of 3-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]methyl]benzonitrile?
3-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 313.43 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 167935104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).