5-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride

C16H22Cl5N3S — CID 3021506

IUPAC5-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride
SMILESCc1ncsc1CCN1CCN(c2ccc(Cl)c(Cl)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C16H19Cl2N3S.3ClH/c1-12-16(22-11-19-12)4-5-20-6-8-21(9-7-20)13-2-3-14(17)15(18)10-13;;;/h2-3,10-11H,4-9H2,1H3;3*1H
InChIKeyFKVPPKNHUCYXCC-UHFFFAOYSA-N
MW465.71 g/mol
LogP5.39
Rot. Bonds4

About 5-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride

5-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride (PubChem CID 3021506) has the molecular formula C16H22Cl5N3S and a molecular weight of 465.71 g/mol. Its IUPAC name is 5-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride.

Molecular Properties

Compound Name5-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride
PubChem CID3021506
Molecular FormulaC16H22Cl5N3S
Molecular Weight465.71 g/mol
Exact Mass463.00
IUPAC Name5-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride
SMILESCc1ncsc1CCN1CCN(c2ccc(Cl)c(Cl)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C16H19Cl2N3S.3ClH/c1-12-16(22-11-19-12)4-5-20-6-8-21(9-7-20)13-2-3-14(17)15(18)10-13;;;/h2-3,10-11H,4-9H2,1H3;3*1H
InChIKeyFKVPPKNHUCYXCC-UHFFFAOYSA-N
XLogP5.39
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.71
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride?
The IUPAC name of 5-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride (CID 3021506) is 5-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride.
What is the SMILES notation for 5-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride?
The canonical SMILES for 5-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride is Cc1ncsc1CCN1CCN(c2ccc(Cl)c(Cl)c2)CC1.Cl.Cl.Cl.
What is the InChIKey of 5-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride?
The InChIKey is FKVPPKNHUCYXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3S.3ClH/c1-12-16(22-11-19-12)4-5-20-6-8-21(9-7-20)13-2-3-14(17)15(18)10-13;;;/h2-3,10-11H,4-9H2,1H3;3*1H.
What are the key properties of 5-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride?
5-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride has a molecular weight of 465.71 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]-4-methyl-1,3-thiazole;trihydrochloride is sourced from PubChem (CID 3021506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).