4-chloro-2-(2,5-diethylpiperazin-1-yl)-1,3-thiazole-5-carbonitrile

C12H17ClN4S — CID 106596040

IUPAC4-chloro-2-(2,5-diethylpiperazin-1-yl)-1,3-thiazole-5-carbonitrile
SMILESCCC1CN(c2nc(Cl)c(C#N)s2)C(CC)CN1
InChIInChI=1S/C12H17ClN4S/c1-3-8-7-17(9(4-2)6-15-8)12-16-11(13)10(5-14)18-12/h8-9,15H,3-4,6-7H2,1-2H3
InChIKeySYOBCCDOFGWKAQ-UHFFFAOYSA-N
MW284.82 g/mol
LogP2.63
Rot. Bonds3

About 4-chloro-2-(2,5-diethylpiperazin-1-yl)-1,3-thiazole-5-carbonitrile

4-chloro-2-(2,5-diethylpiperazin-1-yl)-1,3-thiazole-5-carbonitrile (PubChem CID 106596040) has the molecular formula C12H17ClN4S and a molecular weight of 284.82 g/mol. Its IUPAC name is 4-chloro-2-(2,5-diethylpiperazin-1-yl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(2,5-diethylpiperazin-1-yl)-1,3-thiazole-5-carbonitrile
PubChem CID106596040
Molecular FormulaC12H17ClN4S
Molecular Weight284.82 g/mol
Exact Mass284.09
IUPAC Name4-chloro-2-(2,5-diethylpiperazin-1-yl)-1,3-thiazole-5-carbonitrile
SMILESCCC1CN(c2nc(Cl)c(C#N)s2)C(CC)CN1
InChIInChI=1S/C12H17ClN4S/c1-3-8-7-17(9(4-2)6-15-8)12-16-11(13)10(5-14)18-12/h8-9,15H,3-4,6-7H2,1-2H3
InChIKeySYOBCCDOFGWKAQ-UHFFFAOYSA-N
XLogP2.63
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.82
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-chloro-2-(2,5-diethylpiperazin-1-yl)-1,3-thiazole-5-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,5-diethylpiperazin-1-yl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-(2,5-diethylpiperazin-1-yl)-1,3-thiazole-5-carbonitrile (CID 106596040) is 4-chloro-2-(2,5-diethylpiperazin-1-yl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(2,5-diethylpiperazin-1-yl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(2,5-diethylpiperazin-1-yl)-1,3-thiazole-5-carbonitrile is CCC1CN(c2nc(Cl)c(C#N)s2)C(CC)CN1.
What is the InChIKey of 4-chloro-2-(2,5-diethylpiperazin-1-yl)-1,3-thiazole-5-carbonitrile?
The InChIKey is SYOBCCDOFGWKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4S/c1-3-8-7-17(9(4-2)6-15-8)12-16-11(13)10(5-14)18-12/h8-9,15H,3-4,6-7H2,1-2H3.
What are the key properties of 4-chloro-2-(2,5-diethylpiperazin-1-yl)-1,3-thiazole-5-carbonitrile?
4-chloro-2-(2,5-diethylpiperazin-1-yl)-1,3-thiazole-5-carbonitrile has a molecular weight of 284.82 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,5-diethylpiperazin-1-yl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 106596040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).