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

C21H23Cl2N3OS — CID 3056215

IUPACphenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccccc1)c1ccc(Cc2csc(N3CCNCC3)n2)cc1
InChIInChI=1S/C21H21N3OS.2ClH/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;2*1H
InChIKeyLFHGSISKTOCVEV-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.22
Rot. Bonds5

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

phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;dihydrochloride (PubChem CID 3056215) has the molecular formula C21H23Cl2N3OS and a molecular weight of 436.41 g/mol. Its IUPAC name is phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Namephenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;dihydrochloride
PubChem CID3056215
Molecular FormulaC21H23Cl2N3OS
Molecular Weight436.41 g/mol
Exact Mass435.09
IUPAC Namephenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccccc1)c1ccc(Cc2csc(N3CCNCC3)n2)cc1
InChIInChI=1S/C21H21N3OS.2ClH/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;2*1H
InChIKeyLFHGSISKTOCVEV-UHFFFAOYSA-N
XLogP4.22
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;dihydrochloride?
The IUPAC name of phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;dihydrochloride (CID 3056215) is phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;dihydrochloride.
What is the SMILES notation for phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;dihydrochloride?
The canonical SMILES for phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;dihydrochloride is Cl.Cl.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;dihydrochloride?
The InChIKey is LFHGSISKTOCVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS.2ClH/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;2*1H.
What are the key properties of phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;dihydrochloride?
phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;dihydrochloride has a molecular weight of 436.41 g/mol, XLogP of 4.22, 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;dihydrochloride is sourced from PubChem (CID 3056215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).