4-chloro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile

C16H17ClN4S — CID 133476408

IUPAC4-chloro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile
SMILESCC(c1nccs1)N1CCN(c2cc(Cl)ccc2C#N)CC1
InChIInChI=1S/C16H17ClN4S/c1-12(16-19-4-9-22-16)20-5-7-21(8-6-20)15-10-14(17)3-2-13(15)11-18/h2-4,9-10,12H,5-8H2,1H3
InChIKeyLZABSWGOYPWFBN-UHFFFAOYSA-N
MW332.86 g/mol
LogP3.55
Rot. Bonds3

About 4-chloro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile

4-chloro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile (PubChem CID 133476408) has the molecular formula C16H17ClN4S and a molecular weight of 332.86 g/mol. Its IUPAC name is 4-chloro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile
PubChem CID133476408
Molecular FormulaC16H17ClN4S
Molecular Weight332.86 g/mol
Exact Mass332.09
IUPAC Name4-chloro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile
SMILESCC(c1nccs1)N1CCN(c2cc(Cl)ccc2C#N)CC1
InChIInChI=1S/C16H17ClN4S/c1-12(16-19-4-9-22-16)20-5-7-21(8-6-20)15-10-14(17)3-2-13(15)11-18/h2-4,9-10,12H,5-8H2,1H3
InChIKeyLZABSWGOYPWFBN-UHFFFAOYSA-N
XLogP3.55
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-6-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyrimidin-2-amine
CID 133476730
2-[1-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476620
2-[1-[4-(6-chloro-2-methylpyrimidin-4-yl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476665
2-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476612
2-[1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476537
2-[1-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476539
4-chloro-2-(4-nitrophenyl)-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridazin-3-one
CID 133476465
N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide
CID 133476554
2-[1-[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476366
2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476367
2-chloro-4-[1-(1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 63938853
4-methoxy-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzonitrile
CID 81297131

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-chloro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile (CID 133476408) is 4-chloro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-chloro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-chloro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile is CC(c1nccs1)N1CCN(c2cc(Cl)ccc2C#N)CC1.
What is the InChIKey of 4-chloro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile?
The InChIKey is LZABSWGOYPWFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4S/c1-12(16-19-4-9-22-16)20-5-7-21(8-6-20)15-10-14(17)3-2-13(15)11-18/h2-4,9-10,12H,5-8H2,1H3.
What are the key properties of 4-chloro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile?
4-chloro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile has a molecular weight of 332.86 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133476408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).