(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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Related Compounds

N-(1-pyridin-2-ylethyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895334
N-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895880
N-(4-phenylbutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79899295
1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea
CID 98793521
N-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81379881
(5R,9S)-N-[(1S)-1-thieno[3,2-b]pyridin-6-ylethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 99108503
N-[1-(furan-2-yl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895765
N-[(1S)-1-(furan-2-yl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81400625
2-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]pyridine-3-carbonitrile
CID 97235146
2-cyclopropyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)acetic acid
CID 79893976
N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyridin-2-yl)methyl]ethanamine
CID 79907507
(5S,9S)-N-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 97104121

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).