(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-ol

C19H24N2O3S — CID 50977076

IUPAC(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-ol
SMILESCC(C)c1csc(CN2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)n1
InChIInChI=1S/C19H24N2O3S/c1-12(2)15-10-25-19(20-15)9-21-6-5-14(16(22)8-21)13-3-4-17-18(7-13)24-11-23-17/h3-4,7,10,12,14,16,22H,5-6,8-9,11H2,1-2H3/t14-,16+/m0/s1
InChIKeyWTTHVXCLFFERAT-GOEBONIOSA-N
MW360.48 g/mol
LogP3.35
Rot. Bonds4

About (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-ol

(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-ol (PubChem CID 50977076) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-ol
PubChem CID50977076
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-ol
SMILESCC(C)c1csc(CN2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)n1
InChIInChI=1S/C19H24N2O3S/c1-12(2)15-10-25-19(20-15)9-21-6-5-14(16(22)8-21)13-3-4-17-18(7-13)24-11-23-17/h3-4,7,10,12,14,16,22H,5-6,8-9,11H2,1-2H3/t14-,16+/m0/s1
InChIKeyWTTHVXCLFFERAT-GOEBONIOSA-N
XLogP3.35
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol
CID 50949951
(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-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol
CID 50968231
4-[[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 50973523
(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)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
CID 56705345
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol
CID 56715267
1-propan-2-yl-3-[[(3S)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methyl]urea
CID 95194130
(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxy-N-[2-(2-methylpropyl)pyrazol-3-yl]piperidine-1-carboxamide
CID 72941363
1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propan-2-ol;hydrochloride
CID 162332016
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-cyclopentylmethanone
CID 56716099

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-ol (CID 50977076) is (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-ol is CC(C)c1csc(CN2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)n1.
What is the InChIKey of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-ol?
The InChIKey is WTTHVXCLFFERAT-GOEBONIOSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-12(2)15-10-25-19(20-15)9-21-6-5-14(16(22)8-21)13-3-4-17-18(7-13)24-11-23-17/h3-4,7,10,12,14,16,22H,5-6,8-9,11H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-ol?
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-ol has a molecular weight of 360.48 g/mol, XLogP of 3.35, 4 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-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-ol is sourced from PubChem (CID 50977076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).