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

C15H17N5S — CID 118795744

IUPAC2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile
SMILESCc1nnc(CN2CCN(c3ccccc3C#N)CC2)s1
InChIInChI=1S/C15H17N5S/c1-12-17-18-15(21-12)11-19-6-8-20(9-7-19)14-5-3-2-4-13(14)10-16/h2-5H,6-9,11H2,1H3
InChIKeyPLINTHKLVOFUPF-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.04
Rot. Bonds3

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

2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile (PubChem CID 118795744) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile
PubChem CID118795744
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile
SMILESCc1nnc(CN2CCN(c3ccccc3C#N)CC2)s1
InChIInChI=1S/C15H17N5S/c1-12-17-18-15(21-12)11-19-6-8-20(9-7-19)14-5-3-2-4-13(14)10-16/h2-5H,6-9,11H2,1H3
InChIKeyPLINTHKLVOFUPF-UHFFFAOYSA-N
XLogP2.04
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 23852101
2-[4-methyl-6-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]pyrimidin-2-yl]phenol
CID 137314021
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 118795800
2-chloro-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole
CID 80610152
2-(4-methylpiperazin-1-yl)benzonitrile
CID 13048190
2-[4-(2-cyanoethyl)piperazin-1-yl]benzonitrile
CID 117028312
2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile
CID 62923979
2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]benzonitrile
CID 3349549
ethane;2-piperazin-1-ylbenzonitrile
CID 91561805
5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride
CID 134500306
4-[4-(2-cyanophenyl)piperazin-1-yl]butanamide
CID 68545719
2-methyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole
CID 118766890

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile (CID 118795744) is 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile is Cc1nnc(CN2CCN(c3ccccc3C#N)CC2)s1.
What is the InChIKey of 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile?
The InChIKey is PLINTHKLVOFUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-12-17-18-15(21-12)11-19-6-8-20(9-7-19)14-5-3-2-4-13(14)10-16/h2-5H,6-9,11H2,1H3.
What are the key properties of 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile?
2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile has a molecular weight of 299.40 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 118795744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).