1,3-thiazolidin-4-yl-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride

C13H23ClF3N3O2S — CID 119305243

IUPAC1,3-thiazolidin-4-yl-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(C1CSCN1)N1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3N3O2S.ClH/c14-13(15,16)9-21-7-1-2-18-3-5-19(6-4-18)12(20)11-8-22-10-17-11;/h11,17H,1-10H2;1H
InChIKeyKBNJXUPVXSKJTB-UHFFFAOYSA-N
MW377.86 g/mol
LogP1.18
Rot. Bonds6

About 1,3-thiazolidin-4-yl-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride

1,3-thiazolidin-4-yl-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride (PubChem CID 119305243) has the molecular formula C13H23ClF3N3O2S and a molecular weight of 377.86 g/mol. Its IUPAC name is 1,3-thiazolidin-4-yl-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name1,3-thiazolidin-4-yl-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride
PubChem CID119305243
Molecular FormulaC13H23ClF3N3O2S
Molecular Weight377.86 g/mol
Exact Mass377.12
IUPAC Name1,3-thiazolidin-4-yl-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(C1CSCN1)N1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3N3O2S.ClH/c14-13(15,16)9-21-7-1-2-18-3-5-19(6-4-18)12(20)11-8-22-10-17-11;/h11,17H,1-10H2;1H
InChIKeyKBNJXUPVXSKJTB-UHFFFAOYSA-N
XLogP1.18
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.86
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazolidin-4-yl-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of 1,3-thiazolidin-4-yl-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride (CID 119305243) is 1,3-thiazolidin-4-yl-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for 1,3-thiazolidin-4-yl-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for 1,3-thiazolidin-4-yl-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride is Cl.O=C(C1CSCN1)N1CCN(CCCOCC(F)(F)F)CC1.
What is the InChIKey of 1,3-thiazolidin-4-yl-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride?
The InChIKey is KBNJXUPVXSKJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O2S.ClH/c14-13(15,16)9-21-7-1-2-18-3-5-19(6-4-18)12(20)11-8-22-10-17-11;/h11,17H,1-10H2;1H.
What are the key properties of 1,3-thiazolidin-4-yl-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride?
1,3-thiazolidin-4-yl-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride has a molecular weight of 377.86 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazolidin-4-yl-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119305243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).