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

C19H23N5S — CID 53320488

IUPAC3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIInChI=1S/C19H23N5S/c20-14-15-5-4-6-16(13-15)18-21-22-19(25-18)24-11-7-17(8-12-24)23-9-2-1-3-10-23/h4-6,13,17H,1-3,7-12H2
InChIKeyYNHBOTILBUGDPS-UHFFFAOYSA-N
MW353.50 g/mol
LogP3.53
Rot. Bonds3

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

3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile (PubChem CID 53320488) has the molecular formula C19H23N5S and a molecular weight of 353.50 g/mol. Its IUPAC name is 3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile
PubChem CID53320488
Molecular FormulaC19H23N5S
Molecular Weight353.50 g/mol
Exact Mass353.17
IUPAC Name3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIInChI=1S/C19H23N5S/c20-14-15-5-4-6-16(13-15)18-21-22-19(25-18)24-11-7-17(8-12-24)23-9-2-1-3-10-23/h4-6,13,17H,1-3,7-12H2
InChIKeyYNHBOTILBUGDPS-UHFFFAOYSA-N
XLogP3.53
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
Piperazine, 1-methyl-4-(5-phenyl-1,3,4-thiadiazol-2-yl)-
CID 1500024
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
5-[5-(4-Piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-dicarbonitrile
CID 53321788

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile?
The IUPAC name of 3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile (CID 53320488) is 3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile?
The canonical SMILES for 3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile is N#Cc1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1.
What is the InChIKey of 3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile?
The InChIKey is YNHBOTILBUGDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5S/c20-14-15-5-4-6-16(13-15)18-21-22-19(25-18)24-11-7-17(8-12-24)23-9-2-1-3-10-23/h4-6,13,17H,1-3,7-12H2.
What are the key properties of 3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile?
3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile has a molecular weight of 353.50 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile is sourced from PubChem (CID 53320488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).