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

C18H21NO3S — CID 50971136

IUPAC(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
SMILESCc1ccsc1CN1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1
InChIInChI=1S/C18H21NO3S/c1-12-5-7-23-18(12)10-19-6-4-14(15(20)9-19)13-2-3-16-17(8-13)22-11-21-16/h2-3,5,7-8,14-15,20H,4,6,9-11H2,1H3/t14-,15+/m0/s1
InChIKeyQVFBQOHMRJHGFR-LSDHHAIUSA-N
MW331.44 g/mol
LogP3.14
Rot. Bonds3

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

(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol (PubChem CID 50971136) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
PubChem CID50971136
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
SMILESCc1ccsc1CN1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1
InChIInChI=1S/C18H21NO3S/c1-12-5-7-23-18(12)10-19-6-4-14(15(20)9-19)13-2-3-16-17(8-13)22-11-21-16/h2-3,5,7-8,14-15,20H,4,6,9-11H2,1H3/t14-,15+/m0/s1
InChIKeyQVFBQOHMRJHGFR-LSDHHAIUSA-N
XLogP3.14
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-ol
CID 50977076
(3R,4R)-4-(3-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
CID 133115423
(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-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol
CID 50949951
(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
(3R,4R)-4-(azepan-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
CID 29000867
(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-(1,4-dithiepan-6-yl)piperidin-3-ol
CID 56715267
(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]-cyclopentylmethanone
CID 56716099
(1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride
CID 154886027

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol (CID 50971136) is (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol is Cc1ccsc1CN1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1.
What is the InChIKey of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol?
The InChIKey is QVFBQOHMRJHGFR-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-5-7-23-18(12)10-19-6-4-14(15(20)9-19)13-2-3-16-17(8-13)22-11-21-16/h2-3,5,7-8,14-15,20H,4,6,9-11H2,1H3/t14-,15+/m0/s1.
What are the key properties of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol?
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol has a molecular weight of 331.44 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol is sourced from PubChem (CID 50971136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).