[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-methylpiperazin-1-yl)methanone;dihydrochloride

C15H18Cl3N3OS — CID 119472822

IUPAC[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-methylpiperazin-1-yl)methanone;dihydrochloride
SMILESCC1CNCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1.Cl.Cl
InChIInChI=1S/C15H16ClN3OS.2ClH/c1-10-8-17-6-7-19(10)15(20)13-9-21-14(18-13)11-2-4-12(16)5-3-11;;/h2-5,9-10,17H,6-8H2,1H3;2*1H
InChIKeyLRLQYBBLAWIFHI-UHFFFAOYSA-N
MW394.76 g/mol
LogP3.74
Rot. Bonds2

About [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-methylpiperazin-1-yl)methanone;dihydrochloride

[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-methylpiperazin-1-yl)methanone;dihydrochloride (PubChem CID 119472822) has the molecular formula C15H18Cl3N3OS and a molecular weight of 394.76 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-methylpiperazin-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-methylpiperazin-1-yl)methanone;dihydrochloride
PubChem CID119472822
Molecular FormulaC15H18Cl3N3OS
Molecular Weight394.76 g/mol
Exact Mass393.02
IUPAC Name[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-methylpiperazin-1-yl)methanone;dihydrochloride
SMILESCC1CNCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1.Cl.Cl
InChIInChI=1S/C15H16ClN3OS.2ClH/c1-10-8-17-6-7-19(10)15(20)13-9-21-14(18-13)11-2-4-12(16)5-3-11;;/h2-5,9-10,17H,6-8H2,1H3;2*1H
InChIKeyLRLQYBBLAWIFHI-UHFFFAOYSA-N
XLogP3.74
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.76
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-(2-methylpiperazin-1-yl)methanone;dihydrochloride
CID 119470971
(4-chlorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472310
(7-chloroquinolin-2-yl)-(2-methylpiperazin-1-yl)methanone
CID 126766991
[2-(1-aminoethyl)piperidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119437020
2-(4-chlorophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119473269
1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 119175795
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone
CID 119633830
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-phenylpyrrolidin-1-yl)methanone
CID 24658232
[(2R)-2-methylpiperazin-1-yl]-[2-(phenoxymethyl)-1,3-thiazol-4-yl]methanone
CID 166261382
(5-chloro-2-fluorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472374
(2-methylpiperazin-1-yl)-(1,2-oxazol-3-yl)methanone
CID 62671508
(2-methylpiperazin-1-yl)-pyrazin-2-ylmethanone;hydrochloride
CID 71639489

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-methylpiperazin-1-yl)methanone;dihydrochloride?
The IUPAC name of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-methylpiperazin-1-yl)methanone;dihydrochloride (CID 119472822) is [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-methylpiperazin-1-yl)methanone;dihydrochloride.
What is the SMILES notation for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-methylpiperazin-1-yl)methanone;dihydrochloride?
The canonical SMILES for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-methylpiperazin-1-yl)methanone;dihydrochloride is CC1CNCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1.Cl.Cl.
What is the InChIKey of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-methylpiperazin-1-yl)methanone;dihydrochloride?
The InChIKey is LRLQYBBLAWIFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3OS.2ClH/c1-10-8-17-6-7-19(10)15(20)13-9-21-14(18-13)11-2-4-12(16)5-3-11;;/h2-5,9-10,17H,6-8H2,1H3;2*1H.
What are the key properties of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-methylpiperazin-1-yl)methanone;dihydrochloride?
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-methylpiperazin-1-yl)methanone;dihydrochloride has a molecular weight of 394.76 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-methylpiperazin-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 119472822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).