(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-ol

C17H20N2O6S — CID 50965042

IUPAC(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-ol
SMILESCc1noc(C)c1S(=O)(=O)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1
InChIInChI=1S/C17H20N2O6S/c1-10-17(11(2)25-18-10)26(21,22)19-6-5-13(14(20)8-19)12-3-4-15-16(7-12)24-9-23-15/h3-4,7,13-14,20H,5-6,8-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyOEHZWSBMPHLBCV-UONOGXRCSA-N
MW380.42 g/mol
LogP1.56
Rot. Bonds3

About (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-ol

(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-ol (PubChem CID 50965042) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-ol
PubChem CID50965042
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-ol
SMILESCc1noc(C)c1S(=O)(=O)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1
InChIInChI=1S/C17H20N2O6S/c1-10-17(11(2)25-18-10)26(21,22)19-6-5-13(14(20)8-19)12-3-4-15-16(7-12)24-9-23-15/h3-4,7,13-14,20H,5-6,8-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyOEHZWSBMPHLBCV-UONOGXRCSA-N
XLogP1.56
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone
CID 25388666
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
CID 56705345
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-amine
CID 42521374
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 50957972
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 11926625
4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 63401014
2,3-dihydro-1,4-benzodioxin-6-yl-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9150905
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanol
CID 39373161
3,5-dimethyl-4-(3-phenylazepan-1-yl)sulfonyl-1,2-oxazole
CID 90608649
(3S,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
CID 72916390
4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]morpholin-2-yl]-N,N-dimethylaniline
CID 110364286
(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 133134948

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-ol (CID 50965042) is (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-ol is Cc1noc(C)c1S(=O)(=O)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1.
What is the InChIKey of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-ol?
The InChIKey is OEHZWSBMPHLBCV-UONOGXRCSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-10-17(11(2)25-18-10)26(21,22)19-6-5-13(14(20)8-19)12-3-4-15-16(7-12)24-9-23-15/h3-4,7,13-14,20H,5-6,8-9H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-ol?
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-ol has a molecular weight of 380.42 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-ol is sourced from PubChem (CID 50965042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).