bis(4-[(3-chlorophenyl)methyl]-2-piperazin-1-yl-1,3-thiazole);hydrate;tetrahydrochloride

C28H38Cl6N6OS2 — CID 21153249

IUPACbis(4-[(3-chlorophenyl)methyl]-2-piperazin-1-yl-1,3-thiazole);hydrate;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.Clc1cccc(Cc2csc(N3CCNCC3)n2)c1.Clc1cccc(Cc2csc(N3CCNCC3)n2)c1.O
InChIInChI=1S/2C14H16ClN3S.4ClH.H2O/c2*15-12-3-1-2-11(8-12)9-13-10-19-14(17-13)18-6-4-16-5-7-18;;;;;/h2*1-3,8,10,16H,4-7,9H2;4*1H;1H2
InChIKeyTWIRVPRQKUZRBO-UHFFFAOYSA-N
MW751.51 g/mol
LogP6.46
Rot. Bonds6

About bis(4-[(3-chlorophenyl)methyl]-2-piperazin-1-yl-1,3-thiazole);hydrate;tetrahydrochloride

bis(4-[(3-chlorophenyl)methyl]-2-piperazin-1-yl-1,3-thiazole);hydrate;tetrahydrochloride (PubChem CID 21153249) has the molecular formula C28H38Cl6N6OS2 and a molecular weight of 751.51 g/mol. Its IUPAC name is bis(4-[(3-chlorophenyl)methyl]-2-piperazin-1-yl-1,3-thiazole);hydrate;tetrahydrochloride.

Molecular Properties

Compound Namebis(4-[(3-chlorophenyl)methyl]-2-piperazin-1-yl-1,3-thiazole);hydrate;tetrahydrochloride
PubChem CID21153249
Molecular FormulaC28H38Cl6N6OS2
Molecular Weight751.51 g/mol
Exact Mass748.07
IUPAC Namebis(4-[(3-chlorophenyl)methyl]-2-piperazin-1-yl-1,3-thiazole);hydrate;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.Clc1cccc(Cc2csc(N3CCNCC3)n2)c1.Clc1cccc(Cc2csc(N3CCNCC3)n2)c1.O
InChIInChI=1S/2C14H16ClN3S.4ClH.H2O/c2*15-12-3-1-2-11(8-12)9-13-10-19-14(17-13)18-6-4-16-5-7-18;;;;;/h2*1-3,8,10,16H,4-7,9H2;4*1H;1H2
InChIKeyTWIRVPRQKUZRBO-UHFFFAOYSA-N
XLogP6.46
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.51
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(4-methylphenyl)methyl]-2-piperazin-1-yl-1,3-thiazole;dihydrochloride
CID 3056209
phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;hydrate;hydrochloride
CID 21153255
2-[4-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxoacetyl chloride
CID 87737222
2-(2-piperazin-1-yl-1,3-thiazol-4-yl)ethanamine
CID 82278115
2-(3-chlorophenyl)-1-[4-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethanone
CID 53158717
1-[3-(3-chlorophenyl)propyl]piperazine;dihydrochloride
CID 52984150
4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
CID 158803514
N-[(3-chlorophenyl)methyl]-4-piperazin-1-ylaniline
CID 162658647
4-(4-bromo-2-chlorophenyl)-2-piperazin-1-yl-1,3-thiazole
CID 82774541
4-[(3,5-dichlorophenyl)methyl]-2-[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-[(3,5-difluorophenyl)methyl]-1,3-thiazole
CID 161115019
2-[2-(3-chlorophenyl)ethyl]-3-methyl-6-piperazin-1-ylpyrimidin-4-one
CID 45484886
4-[3-[(3-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine
CID 18187707

Frequently Asked Questions

What is the IUPAC name of bis(4-[(3-chlorophenyl)methyl]-2-piperazin-1-yl-1,3-thiazole);hydrate;tetrahydrochloride?
The IUPAC name of bis(4-[(3-chlorophenyl)methyl]-2-piperazin-1-yl-1,3-thiazole);hydrate;tetrahydrochloride (CID 21153249) is bis(4-[(3-chlorophenyl)methyl]-2-piperazin-1-yl-1,3-thiazole);hydrate;tetrahydrochloride.
What is the SMILES notation for bis(4-[(3-chlorophenyl)methyl]-2-piperazin-1-yl-1,3-thiazole);hydrate;tetrahydrochloride?
The canonical SMILES for bis(4-[(3-chlorophenyl)methyl]-2-piperazin-1-yl-1,3-thiazole);hydrate;tetrahydrochloride is Cl.Cl.Cl.Cl.Clc1cccc(Cc2csc(N3CCNCC3)n2)c1.Clc1cccc(Cc2csc(N3CCNCC3)n2)c1.O.
What is the InChIKey of bis(4-[(3-chlorophenyl)methyl]-2-piperazin-1-yl-1,3-thiazole);hydrate;tetrahydrochloride?
The InChIKey is TWIRVPRQKUZRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16ClN3S.4ClH.H2O/c2*15-12-3-1-2-11(8-12)9-13-10-19-14(17-13)18-6-4-16-5-7-18;;;;;/h2*1-3,8,10,16H,4-7,9H2;4*1H;1H2.
What are the key properties of bis(4-[(3-chlorophenyl)methyl]-2-piperazin-1-yl-1,3-thiazole);hydrate;tetrahydrochloride?
bis(4-[(3-chlorophenyl)methyl]-2-piperazin-1-yl-1,3-thiazole);hydrate;tetrahydrochloride has a molecular weight of 751.51 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(3-chlorophenyl)methyl]-2-piperazin-1-yl-1,3-thiazole);hydrate;tetrahydrochloride is sourced from PubChem (CID 21153249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).