(5S,9S)-N-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine

C16H21F3N2OS — CID 97104121

IUPAC(5S,9S)-N-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESFC(F)(F)[C@H](Cc1ccncc1)N[C@H]1CCO[C@]2(CCSC2)C1
InChIInChI=1S/C16H21F3N2OS/c17-16(18,19)14(9-12-1-5-20-6-2-12)21-13-3-7-22-15(10-13)4-8-23-11-15/h1-2,5-6,13-14,21H,3-4,7-11H2/t13-,14-,15+/m0/s1
InChIKeyPBSDKKBNFUTKRM-SOUVJXGZSA-N
MW346.42 g/mol
LogP3.20
Rot. Bonds4

About (5S,9S)-N-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine

(5S,9S)-N-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine (PubChem CID 97104121) has the molecular formula C16H21F3N2OS and a molecular weight of 346.42 g/mol. Its IUPAC name is (5S,9S)-N-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound Name(5S,9S)-N-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
PubChem CID97104121
Molecular FormulaC16H21F3N2OS
Molecular Weight346.42 g/mol
Exact Mass346.13
IUPAC Name(5S,9S)-N-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESFC(F)(F)[C@H](Cc1ccncc1)N[C@H]1CCO[C@]2(CCSC2)C1
InChIInChI=1S/C16H21F3N2OS/c17-16(18,19)14(9-12-1-5-20-6-2-12)21-13-3-7-22-15(10-13)4-8-23-11-15/h1-2,5-6,13-14,21H,3-4,7-11H2/t13-,14-,15+/m0/s1
InChIKeyPBSDKKBNFUTKRM-SOUVJXGZSA-N
XLogP3.20
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S,9S)-N-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine with MolForge

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Launch Full Analysis

Related Compounds

1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-pyridin-4-ylethanamine
CID 79914473
N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-pyridin-4-ylpropan-1-amine
CID 105170669
N-(1-pyridin-2-ylethyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895334
N-(4-phenylbutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79899295
N-(4-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897869
[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-pyridin-4-ylethyl]hydrazine
CID 105212345
N-[(3-methyl-4-pyridinyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 114699889
N-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81379881
N-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895880
N-(1-thiophen-2-ylbutyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895810
(5S,9S)-N-[(S)-phenyl(pyridin-2-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 129398140
N-[1-(furan-2-yl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895765

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-N-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The IUPAC name of (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) is (5S,9S)-N-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for (5S,9S)-N-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for (5S,9S)-N-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine is FC(F)(F)[C@H](Cc1ccncc1)N[C@H]1CCO[C@]2(CCSC2)C1.
What is the InChIKey of (5S,9S)-N-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The InChIKey is PBSDKKBNFUTKRM-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H21F3N2OS/c17-16(18,19)14(9-12-1-5-20-6-2-12)21-13-3-7-22-15(10-13)4-8-23-11-15/h1-2,5-6,13-14,21H,3-4,7-11H2/t13-,14-,15+/m0/s1.
What are the key properties of (5S,9S)-N-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
(5S,9S)-N-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine has a molecular weight of 346.42 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-N-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 97104121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).