(3S,4S)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol

C18H23FN2O2S — CID 155916420

IUPAC(3S,4S)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol
SMILESCCC[C@@]1(CO)CN(c2nc(-c3ccc(F)cc3)cs2)CC[C@@H]1O
InChIInChI=1S/C18H23FN2O2S/c1-2-8-18(12-22)11-21(9-7-16(18)23)17-20-15(10-24-17)13-3-5-14(19)6-4-13/h3-6,10,16,22-23H,2,7-9,11-12H2,1H3/t16-,18-/m0/s1
InChIKeyQPIPZUJJSBRSMA-WMZOPIPTSA-N
MW350.46 g/mol
LogP3.30
Rot. Bonds5

About (3S,4S)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol

(3S,4S)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol (PubChem CID 155916420) has the molecular formula C18H23FN2O2S and a molecular weight of 350.46 g/mol. Its IUPAC name is (3S,4S)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol.

Molecular Properties

Compound Name(3S,4S)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol
PubChem CID155916420
Molecular FormulaC18H23FN2O2S
Molecular Weight350.46 g/mol
Exact Mass350.15
IUPAC Name(3S,4S)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol
SMILESCCC[C@@]1(CO)CN(c2nc(-c3ccc(F)cc3)cs2)CC[C@@H]1O
InChIInChI=1S/C18H23FN2O2S/c1-2-8-18(12-22)11-21(9-7-16(18)23)17-20-15(10-24-17)13-3-5-14(19)6-4-13/h3-6,10,16,22-23H,2,7-9,11-12H2,1H3/t16-,18-/m0/s1
InChIKeyQPIPZUJJSBRSMA-WMZOPIPTSA-N
XLogP3.30
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol?
The IUPAC name of (3S,4S)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol (CID 155916420) is (3S,4S)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol.
What is the SMILES notation for (3S,4S)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol?
The canonical SMILES for (3S,4S)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol is CCC[C@@]1(CO)CN(c2nc(-c3ccc(F)cc3)cs2)CC[C@@H]1O.
What is the InChIKey of (3S,4S)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol?
The InChIKey is QPIPZUJJSBRSMA-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H23FN2O2S/c1-2-8-18(12-22)11-21(9-7-16(18)23)17-20-15(10-24-17)13-3-5-14(19)6-4-13/h3-6,10,16,22-23H,2,7-9,11-12H2,1H3/t16-,18-/m0/s1.
What are the key properties of (3S,4S)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol?
(3S,4S)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol has a molecular weight of 350.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol is sourced from PubChem (CID 155916420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).