phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;hydrate;hydrochloride

C21H24ClN3O2S — CID 21153255

IUPACphenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;hydrate;hydrochloride
SMILESCl.O.O=C(c1ccccc1)c1ccc(Cc2csc(N3CCNCC3)n2)cc1
InChIInChI=1S/C21H21N3OS.ClH.H2O/c25-20(17-4-2-1-3-5-17)18-8-6-16(7-9-18)14-19-15-26-21(23-19)24-12-10-22-11-13-24;;/h1-9,15,22H,10-14H2;1H;1H2
InChIKeySCWIWNTWQBEEQG-UHFFFAOYSA-N
MW417.96 g/mol
LogP2.97
Rot. Bonds5

About phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;hydrate;hydrochloride

phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;hydrate;hydrochloride (PubChem CID 21153255) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;hydrate;hydrochloride.

Molecular Properties

Compound Namephenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;hydrate;hydrochloride
PubChem CID21153255
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Namephenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;hydrate;hydrochloride
SMILESCl.O.O=C(c1ccccc1)c1ccc(Cc2csc(N3CCNCC3)n2)cc1
InChIInChI=1S/C21H21N3OS.ClH.H2O/c25-20(17-4-2-1-3-5-17)18-8-6-16(7-9-18)14-19-15-26-21(23-19)24-12-10-22-11-13-24;;/h1-9,15,22H,10-14H2;1H;1H2
InChIKeySCWIWNTWQBEEQG-UHFFFAOYSA-N
XLogP2.97
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;hydrate;hydrochloride 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 phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;hydrate;hydrochloride?
The IUPAC name of phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;hydrate;hydrochloride (CID 21153255) is phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;hydrate;hydrochloride.
What is the SMILES notation for phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;hydrate;hydrochloride?
The canonical SMILES for phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;hydrate;hydrochloride is Cl.O.O=C(c1ccccc1)c1ccc(Cc2csc(N3CCNCC3)n2)cc1.
What is the InChIKey of phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;hydrate;hydrochloride?
The InChIKey is SCWIWNTWQBEEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS.ClH.H2O/c25-20(17-4-2-1-3-5-17)18-8-6-16(7-9-18)14-19-15-26-21(23-19)24-12-10-22-11-13-24;;/h1-9,15,22H,10-14H2;1H;1H2.
What are the key properties of phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;hydrate;hydrochloride?
phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;hydrate;hydrochloride has a molecular weight of 417.96 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;hydrate;hydrochloride is sourced from PubChem (CID 21153255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).