(3S,4S)-1-(1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol

C20H21FN2O2S — CID 155507808

IUPAC(3S,4S)-1-(1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol
SMILESOC[C@]1(Cc2ccc(F)cc2)CN(c2nc3ccccc3s2)CC[C@@H]1O
InChIInChI=1S/C20H21FN2O2S/c21-15-7-5-14(6-8-15)11-20(13-24)12-23(10-9-18(20)25)19-22-16-3-1-2-4-17(16)26-19/h1-8,18,24-25H,9-13H2/t18-,20-/m0/s1
InChIKeyGSALBPXPMYKVJI-ICSRJNTNSA-N
MW372.47 g/mol
LogP3.23
Rot. Bonds4

About (3S,4S)-1-(1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol

(3S,4S)-1-(1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol (PubChem CID 155507808) has the molecular formula C20H21FN2O2S and a molecular weight of 372.47 g/mol. Its IUPAC name is (3S,4S)-1-(1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name(3S,4S)-1-(1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol
PubChem CID155507808
Molecular FormulaC20H21FN2O2S
Molecular Weight372.47 g/mol
Exact Mass372.13
IUPAC Name(3S,4S)-1-(1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol
SMILESOC[C@]1(Cc2ccc(F)cc2)CN(c2nc3ccccc3s2)CC[C@@H]1O
InChIInChI=1S/C20H21FN2O2S/c21-15-7-5-14(6-8-15)11-20(13-24)12-23(10-9-18(20)25)19-22-16-3-1-2-4-17(16)26-19/h1-8,18,24-25H,9-13H2/t18-,20-/m0/s1
InChIKeyGSALBPXPMYKVJI-ICSRJNTNSA-N
XLogP3.23
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 56744626
[1-(1,3-benzothiazol-2-yl)-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methanol
CID 56741696
(3S,4S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-ol
CID 155495861
(3S,4S)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol
CID 155916420
2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole
CID 174498305
2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole
CID 175245982
(3S,4R)-3-benzyl-1-(5-chloro-2-methylpyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol
CID 165425011
1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155506833
3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid
CID 62215979
[2-(1,3-benzothiazol-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
CID 155980345
[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 157017240
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone
CID 72896588

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol?
The IUPAC name of (3S,4S)-1-(1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol (CID 155507808) is (3S,4S)-1-(1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol.
What is the SMILES notation for (3S,4S)-1-(1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol?
The canonical SMILES for (3S,4S)-1-(1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol is OC[C@]1(Cc2ccc(F)cc2)CN(c2nc3ccccc3s2)CC[C@@H]1O.
What is the InChIKey of (3S,4S)-1-(1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol?
The InChIKey is GSALBPXPMYKVJI-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H21FN2O2S/c21-15-7-5-14(6-8-15)11-20(13-24)12-23(10-9-18(20)25)19-22-16-3-1-2-4-17(16)26-19/h1-8,18,24-25H,9-13H2/t18-,20-/m0/s1.
What are the key properties of (3S,4S)-1-(1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol?
(3S,4S)-1-(1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol has a molecular weight of 372.47 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 155507808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).