3-[[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile

C21H20N4S — CID 50964149

IUPAC3-[[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(c3nc(-c4ccccc4)cs3)CC2)c1
InChIInChI=1S/C21H20N4S/c22-14-17-5-4-6-18(13-17)15-24-9-11-25(12-10-24)21-23-20(16-26-21)19-7-2-1-3-8-19/h1-8,13,16H,9-12,15H2
InChIKeyKQSHKLSDAHUCAU-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.00
Rot. Bonds4

About 3-[[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile

3-[[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 50964149) has the molecular formula C21H20N4S and a molecular weight of 360.49 g/mol. Its IUPAC name is 3-[[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile
PubChem CID50964149
Molecular FormulaC21H20N4S
Molecular Weight360.49 g/mol
Exact Mass360.14
IUPAC Name3-[[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(c3nc(-c4ccccc4)cs3)CC2)c1
InChIInChI=1S/C21H20N4S/c22-14-17-5-4-6-18(13-17)15-24-9-11-25(12-10-24)21-23-20(16-26-21)19-7-2-1-3-8-19/h1-8,13,16H,9-12,15H2
InChIKeyKQSHKLSDAHUCAU-UHFFFAOYSA-N
XLogP4.00
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
4-phenyl-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole
CID 14573306
2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-phenyl-1,3-thiazole
CID 1447329
2-(4-ethylpiperazin-1-yl)-4-phenyl-1,3-thiazole
CID 102103813
3-(2-phenyl-1,3-thiazol-4-yl)benzonitrile
CID 55219786
3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]benzonitrile
CID 166600533
2-(4-benzylpiperazin-1-yl)-4-bromo-1,3-thiazole
CID 79399859
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile
CID 23965850
3-[[4-(azepan-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 5217862
3-[[4-[5-(tert-butylamino)-6-(2-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]methyl]benzonitrile
CID 50829792
3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid
CID 67507474

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile (CID 50964149) is 3-[[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCN(c3nc(-c4ccccc4)cs3)CC2)c1.
What is the InChIKey of 3-[[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is KQSHKLSDAHUCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4S/c22-14-17-5-4-6-18(13-17)15-24-9-11-25(12-10-24)21-23-20(16-26-21)19-7-2-1-3-8-19/h1-8,13,16H,9-12,15H2.
What are the key properties of 3-[[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile?
3-[[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 360.49 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 50964149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).