4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-propyl-1,3-thiazole;dihydrochloride

C18H23Cl3F3N3S — CID 22762550

IUPAC4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-propyl-1,3-thiazole;dihydrochloride
SMILESCCCc1nc(CN2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)cs1.Cl.Cl
InChIInChI=1S/C18H21ClF3N3S.2ClH/c1-2-3-17-23-13(12-26-17)11-24-6-8-25(9-7-24)14-4-5-16(19)15(10-14)18(20,21)22;;/h4-5,10,12H,2-3,6-9,11H2,1H3;2*1H
InChIKeyHNQHVKVZONCJES-UHFFFAOYSA-N
MW476.82 g/mol
LogP5.93
Rot. Bonds5

About 4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-propyl-1,3-thiazole;dihydrochloride

4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-propyl-1,3-thiazole;dihydrochloride (PubChem CID 22762550) has the molecular formula C18H23Cl3F3N3S and a molecular weight of 476.82 g/mol. Its IUPAC name is 4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-propyl-1,3-thiazole;dihydrochloride.

Molecular Properties

Compound Name4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-propyl-1,3-thiazole;dihydrochloride
PubChem CID22762550
Molecular FormulaC18H23Cl3F3N3S
Molecular Weight476.82 g/mol
Exact Mass475.06
IUPAC Name4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-propyl-1,3-thiazole;dihydrochloride
SMILESCCCc1nc(CN2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)cs1.Cl.Cl
InChIInChI=1S/C18H21ClF3N3S.2ClH/c1-2-3-17-23-13(12-26-17)11-24-6-8-25(9-7-24)14-4-5-16(19)15(10-14)18(20,21)22;;/h4-5,10,12H,2-3,6-9,11H2,1H3;2*1H
InChIKeyHNQHVKVZONCJES-UHFFFAOYSA-N
XLogP5.93
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.82
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-propyl-1,3-thiazole;dihydrochloride?
The IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-propyl-1,3-thiazole;dihydrochloride (CID 22762550) is 4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-propyl-1,3-thiazole;dihydrochloride.
What is the SMILES notation for 4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-propyl-1,3-thiazole;dihydrochloride?
The canonical SMILES for 4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-propyl-1,3-thiazole;dihydrochloride is CCCc1nc(CN2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)cs1.Cl.Cl.
What is the InChIKey of 4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-propyl-1,3-thiazole;dihydrochloride?
The InChIKey is HNQHVKVZONCJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N3S.2ClH/c1-2-3-17-23-13(12-26-17)11-24-6-8-25(9-7-24)14-4-5-16(19)15(10-14)18(20,21)22;;/h4-5,10,12H,2-3,6-9,11H2,1H3;2*1H.
What are the key properties of 4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-propyl-1,3-thiazole;dihydrochloride?
4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-propyl-1,3-thiazole;dihydrochloride has a molecular weight of 476.82 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-propyl-1,3-thiazole;dihydrochloride is sourced from PubChem (CID 22762550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).