(3R)-1-[(1S,2S)-1-(4-methylsulfanylphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine

C22H28N2OS — CID 58393687

IUPAC(3R)-1-[(1S,2S)-1-(4-methylsulfanylphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
SMILESCSc1ccc(O[C@H]2c3ccccc3CC[C@@H]2N2CCC[C@@H](N)C2)cc1
InChIInChI=1S/C22H28N2OS/c1-26-19-11-9-18(10-12-19)25-22-20-7-3-2-5-16(20)8-13-21(22)24-14-4-6-17(23)15-24/h2-3,5,7,9-12,17,21-22H,4,6,8,13-15,23H2,1H3/t17-,21+,22+/m1/s1
InChIKeyRQGLWUSTKWDQPH-WTNAPCKOSA-N
MW368.55 g/mol
LogP4.27
Rot. Bonds4

About (3R)-1-[(1S,2S)-1-(4-methylsulfanylphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine

(3R)-1-[(1S,2S)-1-(4-methylsulfanylphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine (PubChem CID 58393687) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is (3R)-1-[(1S,2S)-1-(4-methylsulfanylphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[(1S,2S)-1-(4-methylsulfanylphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
PubChem CID58393687
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name(3R)-1-[(1S,2S)-1-(4-methylsulfanylphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
SMILESCSc1ccc(O[C@H]2c3ccccc3CC[C@@H]2N2CCC[C@@H](N)C2)cc1
InChIInChI=1S/C22H28N2OS/c1-26-19-11-9-18(10-12-19)25-22-20-7-3-2-5-16(20)8-13-21(22)24-14-4-6-17(23)15-24/h2-3,5,7,9-12,17,21-22H,4,6,8,13-15,23H2,1H3/t17-,21+,22+/m1/s1
InChIKeyRQGLWUSTKWDQPH-WTNAPCKOSA-N
XLogP4.27
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S,2S)-1-(4-methylsulfanylphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine?
The IUPAC name of (3R)-1-[(1S,2S)-1-(4-methylsulfanylphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine (CID 58393687) is (3R)-1-[(1S,2S)-1-(4-methylsulfanylphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine.
What is the SMILES notation for (3R)-1-[(1S,2S)-1-(4-methylsulfanylphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine?
The canonical SMILES for (3R)-1-[(1S,2S)-1-(4-methylsulfanylphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine is CSc1ccc(O[C@H]2c3ccccc3CC[C@@H]2N2CCC[C@@H](N)C2)cc1.
What is the InChIKey of (3R)-1-[(1S,2S)-1-(4-methylsulfanylphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine?
The InChIKey is RQGLWUSTKWDQPH-WTNAPCKOSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-26-19-11-9-18(10-12-19)25-22-20-7-3-2-5-16(20)8-13-21(22)24-14-4-6-17(23)15-24/h2-3,5,7,9-12,17,21-22H,4,6,8,13-15,23H2,1H3/t17-,21+,22+/m1/s1.
What are the key properties of (3R)-1-[(1S,2S)-1-(4-methylsulfanylphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine?
(3R)-1-[(1S,2S)-1-(4-methylsulfanylphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine has a molecular weight of 368.55 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S,2S)-1-(4-methylsulfanylphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine is sourced from PubChem (CID 58393687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).