5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-dicarbonitrile

C20H22N6S — CID 53321788

IUPAC5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIInChI=1S/C20H22N6S/c21-13-15-10-16(14-22)12-17(11-15)19-23-24-20(27-19)26-8-4-18(5-9-26)25-6-2-1-3-7-25/h10-12,18H,1-9H2
InChIKeyPXSUTFZDDIPUEP-UHFFFAOYSA-N
MW378.51 g/mol
LogP3.40
Rot. Bonds3

About 5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-dicarbonitrile

5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 53321788) has the molecular formula C20H22N6S and a molecular weight of 378.51 g/mol. Its IUPAC name is 5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-dicarbonitrile
PubChem CID53321788
Molecular FormulaC20H22N6S
Molecular Weight378.51 g/mol
Exact Mass378.16
IUPAC Name5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIInChI=1S/C20H22N6S/c21-13-15-10-16(14-22)12-17(11-15)19-23-24-20(27-19)26-8-4-18(5-9-26)25-6-2-1-3-7-25/h10-12,18H,1-9H2
InChIKeyPXSUTFZDDIPUEP-UHFFFAOYSA-N
XLogP3.40
TPSA79.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5-(1,4''-Bipiperidin-1''-yl)-1,3,4-thiadiazol-2-yl)benzonitrile
CID 53320488
2-(1,4''-Bipiperidin-1''-yl)-5-o-tolyl-1,3,4-thiadiazole
CID 53320491
2-(1,4''-Bipiperidin-1''-yl)-5-phenyl-1,3,4-thiadiazole
CID 53321787
2-(1,4''-Bipiperidin-1''-yl)-5-(2-fluorophenyl)-1,3,4-thiadiazole
CID 53321789
2-(1,4''-Bipiperidin-1''-yl)-5-(4-fluorophenyl)-1,3,4-thiadiazole
CID 53321790
2-(1,4''-Bipiperidin-1''-yl)-5-(3-fluorophenyl)-1,3,4-thiadiazole
CID 53325775
4-(5-(1,4''-Bipiperidin-1''-yl)-1,3,4-thiadiazol-2-yl)benzonitrile
CID 53325779
2-(1,4''-Bipiperidin-1''-yl)-5-(2-chlorophenyl)-1,3,4-thiadiazole
CID 53326914
3-[(2-Cyanoethyl)(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile
CID 661530
2-(3-Methylphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
CID 53317857
2-(4-Methylphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
CID 53319171
2-(4-Chlorophenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
CID 53321791

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-dicarbonitrile (CID 53321788) is 5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1.
What is the InChIKey of 5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is PXSUTFZDDIPUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6S/c21-13-15-10-16(14-22)12-17(11-15)19-23-24-20(27-19)26-8-4-18(5-9-26)25-6-2-1-3-7-25/h10-12,18H,1-9H2.
What are the key properties of 5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-dicarbonitrile?
5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 378.51 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 53321788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).