(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol

C17H23NO3S2 — CID 56715267

IUPAC(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol
SMILESO[C@@H]1CN(C2CSCCSC2)CC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H23NO3S2/c19-15-8-18(13-9-22-5-6-23-10-13)4-3-14(15)12-1-2-16-17(7-12)21-11-20-16/h1-2,7,13-15,19H,3-6,8-11H2/t14-,15+/m0/s1
InChIKeyPEJVWXQGMFVERQ-LSDHHAIUSA-N
MW353.51 g/mol
LogP2.41
Rot. Bonds2

About (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol

(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol (PubChem CID 56715267) has the molecular formula C17H23NO3S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol
PubChem CID56715267
Molecular FormulaC17H23NO3S2
Molecular Weight353.51 g/mol
Exact Mass353.11
IUPAC Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol
SMILESO[C@@H]1CN(C2CSCCSC2)CC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H23NO3S2/c19-15-8-18(13-9-22-5-6-23-10-13)4-3-14(15)12-1-2-16-17(7-12)21-11-20-16/h1-2,7,13-15,19H,3-6,8-11H2/t14-,15+/m0/s1
InChIKeyPEJVWXQGMFVERQ-LSDHHAIUSA-N
XLogP2.41
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)piperidin-3-ol
CID 56722210
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-cyclopentylmethanone
CID 56716099
(1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride
CID 154886027
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol
CID 56713649
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
CID 50971136
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
CID 56705345
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone
CID 56714249
1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one
CID 56717051
1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione
CID 50983950
[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine
CID 82623063
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol
CID 50949951
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-ol
CID 50977076

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol (CID 56715267) is (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol is O[C@@H]1CN(C2CSCCSC2)CC[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol?
The InChIKey is PEJVWXQGMFVERQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H23NO3S2/c19-15-8-18(13-9-22-5-6-23-10-13)4-3-14(15)12-1-2-16-17(7-12)21-11-20-16/h1-2,7,13-15,19H,3-6,8-11H2/t14-,15+/m0/s1.
What are the key properties of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol?
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol has a molecular weight of 353.51 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol is sourced from PubChem (CID 56715267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).