(5S,9S)-N-[(S)-phenyl(pyridin-2-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine

C20H24N2OS — CID 129398140

IUPAC(5S,9S)-N-[(S)-phenyl(pyridin-2-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESc1ccc([C@H](N[C@H]2CCO[C@]3(CCSC3)C2)c2ccccn2)cc1
InChIInChI=1S/C20H24N2OS/c1-2-6-16(7-3-1)19(18-8-4-5-11-21-18)22-17-9-12-23-20(14-17)10-13-24-15-20/h1-8,11,17,19,22H,9-10,12-15H2/t17-,19-,20+/m0/s1
InChIKeyOFYIVWCVEFEQNH-YSIASYRMSA-N
MW340.49 g/mol
LogP3.82
Rot. Bonds4

About (5S,9S)-N-[(S)-phenyl(pyridin-2-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine

(5S,9S)-N-[(S)-phenyl(pyridin-2-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine (PubChem CID 129398140) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is (5S,9S)-N-[(S)-phenyl(pyridin-2-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound Name(5S,9S)-N-[(S)-phenyl(pyridin-2-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
PubChem CID129398140
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name(5S,9S)-N-[(S)-phenyl(pyridin-2-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESc1ccc([C@H](N[C@H]2CCO[C@]3(CCSC3)C2)c2ccccn2)cc1
InChIInChI=1S/C20H24N2OS/c1-2-6-16(7-3-1)19(18-8-4-5-11-21-18)22-17-9-12-23-20(14-17)10-13-24-15-20/h1-8,11,17,19,22H,9-10,12-15H2/t17-,19-,20+/m0/s1
InChIKeyOFYIVWCVEFEQNH-YSIASYRMSA-N
XLogP3.82
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,9S)-N-[(S)-phenyl(pyridin-2-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The IUPAC name of (5S,9S)-N-[(S)-phenyl(pyridin-2-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine (CID 129398140) is (5S,9S)-N-[(S)-phenyl(pyridin-2-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for (5S,9S)-N-[(S)-phenyl(pyridin-2-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for (5S,9S)-N-[(S)-phenyl(pyridin-2-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine is c1ccc([C@H](N[C@H]2CCO[C@]3(CCSC3)C2)c2ccccn2)cc1.
What is the InChIKey of (5S,9S)-N-[(S)-phenyl(pyridin-2-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The InChIKey is OFYIVWCVEFEQNH-YSIASYRMSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-2-6-16(7-3-1)19(18-8-4-5-11-21-18)22-17-9-12-23-20(14-17)10-13-24-15-20/h1-8,11,17,19,22H,9-10,12-15H2/t17-,19-,20+/m0/s1.
What are the key properties of (5S,9S)-N-[(S)-phenyl(pyridin-2-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
(5S,9S)-N-[(S)-phenyl(pyridin-2-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine has a molecular weight of 340.49 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-N-[(S)-phenyl(pyridin-2-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 129398140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).