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

C19H18N4S — CID 166600533

IUPAC3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(c3nsc4ccccc34)CC2)c1
InChIInChI=1S/C19H18N4S/c20-13-15-4-3-5-16(12-15)14-22-8-10-23(11-9-22)19-17-6-1-2-7-18(17)24-21-19/h1-7,12H,8-11,14H2
InChIKeyNVGBOYCLWDFYEM-UHFFFAOYSA-N
MW334.45 g/mol
LogP3.49
Rot. Bonds3

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

3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 166600533) has the molecular formula C19H18N4S and a molecular weight of 334.45 g/mol. Its IUPAC name is 3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]benzonitrile
PubChem CID166600533
Molecular FormulaC19H18N4S
Molecular Weight334.45 g/mol
Exact Mass334.13
IUPAC Name3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(c3nsc4ccccc34)CC2)c1
InChIInChI=1S/C19H18N4S/c20-13-15-4-3-5-16(12-15)14-22-8-10-23(11-9-22)19-17-6-1-2-7-18(17)24-21-19/h1-7,12H,8-11,14H2
InChIKeyNVGBOYCLWDFYEM-UHFFFAOYSA-N
XLogP3.49
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
2-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione
CID 139959542
6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 67576238
3-pyrrolidin-1-yl-1,2-benzothiazole
CID 11074496
3-[4-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-1,2-benzothiazole
CID 167880576
3-[[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile
CID 50964149
3-[[4-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 24735005
3-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1,2-benzothiazole
CID 155823239
4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride
CID 18545464
3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 35254536
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile
CID 63160566

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]benzonitrile (CID 166600533) is 3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCN(c3nsc4ccccc34)CC2)c1.
What is the InChIKey of 3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is NVGBOYCLWDFYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4S/c20-13-15-4-3-5-16(12-15)14-22-8-10-23(11-9-22)19-17-6-1-2-7-18(17)24-21-19/h1-7,12H,8-11,14H2.
What are the key properties of 3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]benzonitrile?
3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 334.45 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 166600533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).