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

C16H18N4S — CID 47809414

IUPAC3-[[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(Cc3cscn3)CC2)c1
InChIInChI=1S/C16H18N4S/c17-9-14-2-1-3-15(8-14)10-19-4-6-20(7-5-19)11-16-12-21-13-18-16/h1-3,8,12-13H,4-7,10-11H2
InChIKeyZWNSMXCAOKQKNC-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.33
Rot. Bonds4

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

3-[[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 47809414) has the molecular formula C16H18N4S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID47809414
Molecular FormulaC16H18N4S
Molecular Weight298.41 g/mol
Exact Mass298.13
IUPAC Name3-[[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(Cc3cscn3)CC2)c1
InChIInChI=1S/C16H18N4S/c17-9-14-2-1-3-15(8-14)10-19-4-6-20(7-5-19)11-16-12-21-13-18-16/h1-3,8,12-13H,4-7,10-11H2
InChIKeyZWNSMXCAOKQKNC-UHFFFAOYSA-N
XLogP2.33
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Benzyl-4-(2-phenyl-thiazol-4-ylmethyl)-piperazine
CID 12050196
1-[(4-Phenyl-1,3-thiazol-2-yl)methyl]piperidine
CID 236968
4-[(2-Cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole
CID 72916326
N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-4-ylmethyl)butane-1,4-diamine
CID 135314316
4-[(4-Ethylpiperazin-1-yl)methyl]-2-phenyl-1,3-thiazole
CID 6456181
3-(1,3-Thiazol-4-yl)benzonitrile
CID 17859794
4-(4-Fluorobenzyl)-1-(1,3-thiazol-4-ylmethyl)piperidine
CID 28730309
4-[[4-[(2-Fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole
CID 29151950
4-[[4-[(4-Methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 45806410
4-[[4-[[4-(Trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 45856928
4-[(4-Benzylpiperazin-1-yl)methyl]-1,3-thiazole
CID 51073552
4-[[4-[(4-Fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 53529288

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methyl]benzonitrile (CID 47809414) is 3-[[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCN(Cc3cscn3)CC2)c1.
What is the InChIKey of 3-[[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is ZWNSMXCAOKQKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c17-9-14-2-1-3-15(8-14)10-19-4-6-20(7-5-19)11-16-12-21-13-18-16/h1-3,8,12-13H,4-7,10-11H2.
What are the key properties of 3-[[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methyl]benzonitrile?
3-[[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 298.41 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 47809414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).