5-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,3-benzoxathiol-2-one

C22H24N2O3S — CID 58393825

IUPAC5-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,3-benzoxathiol-2-one
SMILESN[C@H]1CCCN([C@H]2CCc3ccccc3[C@@H]2Oc2ccc3oc(=O)sc3c2)C1
InChIInChI=1S/C22H24N2O3S/c23-15-5-3-11-24(13-15)18-9-7-14-4-1-2-6-17(14)21(18)26-16-8-10-19-20(12-16)28-22(25)27-19/h1-2,4,6,8,10,12,15,18,21H,3,5,7,9,11,13,23H2/t15-,18-,21-/m0/s1
InChIKeyZANOQXBEQLUORL-XERREHJYSA-N
MW396.51 g/mol
LogP3.71
Rot. Bonds3

About 5-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,3-benzoxathiol-2-one

5-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,3-benzoxathiol-2-one (PubChem CID 58393825) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 5-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name5-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,3-benzoxathiol-2-one
PubChem CID58393825
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name5-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,3-benzoxathiol-2-one
SMILESN[C@H]1CCCN([C@H]2CCc3ccccc3[C@@H]2Oc2ccc3oc(=O)sc3c2)C1
InChIInChI=1S/C22H24N2O3S/c23-15-5-3-11-24(13-15)18-9-7-14-4-1-2-6-17(14)21(18)26-16-8-10-19-20(12-16)28-22(25)27-19/h1-2,4,6,8,10,12,15,18,21H,3,5,7,9,11,13,23H2/t15-,18-,21-/m0/s1
InChIKeyZANOQXBEQLUORL-XERREHJYSA-N
XLogP3.71
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[(1S,2S)-1-(4-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
CID 58393518
(3R)-1-[(1S,2S)-1-(4-methylsulfanylphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
CID 58393687
N-[3-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetamide
CID 58394230
(3S)-1-[1-[4-(1,2,4-triazol-1-yl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
CID 67310335
(3R)-1-[(1S,2S)-1-(2-fluoro-4-methoxyphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
CID 58393748
4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-3,5-dimethylbenzonitrile
CID 58393944
3-[[2-(3-aminopiperidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]benzamide
CID 76775087
2-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-chlorobenzamide
CID 58393446
4-[[(1R,2S)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]benzonitrile
CID 167993650
2-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-chlorobenzonitrile
CID 58394036
(3R)-1-[(1S,2S)-1-(2H-benzotriazol-4-yloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
CID 58393777
(3S)-1-[(1S,2S)-1-(2H-benzotriazol-4-yloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
CID 58394121

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,3-benzoxathiol-2-one?
The IUPAC name of 5-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,3-benzoxathiol-2-one (CID 58393825) is 5-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,3-benzoxathiol-2-one.
What is the SMILES notation for 5-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,3-benzoxathiol-2-one?
The canonical SMILES for 5-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,3-benzoxathiol-2-one is N[C@H]1CCCN([C@H]2CCc3ccccc3[C@@H]2Oc2ccc3oc(=O)sc3c2)C1.
What is the InChIKey of 5-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,3-benzoxathiol-2-one?
The InChIKey is ZANOQXBEQLUORL-XERREHJYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c23-15-5-3-11-24(13-15)18-9-7-14-4-1-2-6-17(14)21(18)26-16-8-10-19-20(12-16)28-22(25)27-19/h1-2,4,6,8,10,12,15,18,21H,3,5,7,9,11,13,23H2/t15-,18-,21-/m0/s1.
What are the key properties of 5-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,3-benzoxathiol-2-one?
5-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,3-benzoxathiol-2-one has a molecular weight of 396.51 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,3-benzoxathiol-2-one is sourced from PubChem (CID 58393825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).