3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile

C14H18N6S — CID 80610163

IUPAC3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile
SMILESCCNc1nnc(CN(CCC#N)Cc2cccnc2)s1
InChIInChI=1S/C14H18N6S/c1-2-17-14-19-18-13(21-14)11-20(8-4-6-15)10-12-5-3-7-16-9-12/h3,5,7,9H,2,4,8,10-11H2,1H3,(H,17,19)
InChIKeyWVTWGYCRSWCBDL-UHFFFAOYSA-N
MW302.41 g/mol
LogP2.28
Rot. Bonds8

About 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile

3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile (PubChem CID 80610163) has the molecular formula C14H18N6S and a molecular weight of 302.41 g/mol. Its IUPAC name is 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile
PubChem CID80610163
Molecular FormulaC14H18N6S
Molecular Weight302.41 g/mol
Exact Mass302.13
IUPAC Name3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile
SMILESCCNc1nnc(CN(CCC#N)Cc2cccnc2)s1
InChIInChI=1S/C14H18N6S/c1-2-17-14-19-18-13(21-14)11-20(8-4-6-15)10-12-5-3-7-16-9-12/h3,5,7,9H,2,4,8,10-11H2,1H3,(H,17,19)
InChIKeyWVTWGYCRSWCBDL-UHFFFAOYSA-N
XLogP2.28
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-(ethylamino)-3-pyridinyl]-(pyridin-3-ylmethyl)amino]propanenitrile
CID 104532059
3-[(3-bromo-2-methylpropyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 64995711
3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2,2-dimethylpropanehydrazide
CID 79626812
3-[3-phenylpropyl(pyridin-3-ylmethyl)amino]propanenitrile
CID 74229300
4-[[2-cyanoethyl(pyridin-3-ylmethyl)amino]methyl]pyridine-2-carbonitrile
CID 63885763
3-[ethyl-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]amino]propanenitrile
CID 80606201
3-[2-(cyclopropylamino)ethyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 61386099
3-[[1-(bromomethyl)cyclopropyl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 65013487
3-[(2-amino-6-bromophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 43168952
3-[(2-amino-5-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 43443738
4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-ethylbut-2-enoic acid
CID 77102304
3-[(2-bromo-3,3,3-trifluoropropyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 64758935

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile (CID 80610163) is 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile is CCNc1nnc(CN(CCC#N)Cc2cccnc2)s1.
What is the InChIKey of 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile?
The InChIKey is WVTWGYCRSWCBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6S/c1-2-17-14-19-18-13(21-14)11-20(8-4-6-15)10-12-5-3-7-16-9-12/h3,5,7,9H,2,4,8,10-11H2,1H3,(H,17,19).
What are the key properties of 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile?
3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile has a molecular weight of 302.41 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 80610163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).