(2R,3S)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-yloxan-3-amine

C18H22N2O2S — CID 129489423

IUPAC(2R,3S)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-yloxan-3-amine
SMILESC[S@](=O)c1ccc(CN[C@H]2CCCO[C@@H]2c2ccncc2)cc1
InChIInChI=1S/C18H22N2O2S/c1-23(21)16-6-4-14(5-7-16)13-20-17-3-2-12-22-18(17)15-8-10-19-11-9-15/h4-11,17-18,20H,2-3,12-13H2,1H3/t17-,18+,23-/m0/s1
InChIKeyROOAZVIAQOGLLZ-IXFSTUDKSA-N
MW330.45 g/mol
LogP2.83
Rot. Bonds5

About (2R,3S)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-yloxan-3-amine

(2R,3S)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-yloxan-3-amine (PubChem CID 129489423) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is (2R,3S)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-yloxan-3-amine.

Molecular Properties

Compound Name(2R,3S)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-yloxan-3-amine
PubChem CID129489423
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name(2R,3S)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-yloxan-3-amine
SMILESC[S@](=O)c1ccc(CN[C@H]2CCCO[C@@H]2c2ccncc2)cc1
InChIInChI=1S/C18H22N2O2S/c1-23(21)16-6-4-14(5-7-16)13-20-17-3-2-12-22-18(17)15-8-10-19-11-9-15/h4-11,17-18,20H,2-3,12-13H2,1H3/t17-,18+,23-/m0/s1
InChIKeyROOAZVIAQOGLLZ-IXFSTUDKSA-N
XLogP2.83
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-yloxan-3-amine?
The IUPAC name of (2R,3S)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-yloxan-3-amine (CID 129489423) is (2R,3S)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-yloxan-3-amine.
What is the SMILES notation for (2R,3S)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-yloxan-3-amine?
The canonical SMILES for (2R,3S)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-yloxan-3-amine is C[S@](=O)c1ccc(CN[C@H]2CCCO[C@@H]2c2ccncc2)cc1.
What is the InChIKey of (2R,3S)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-yloxan-3-amine?
The InChIKey is ROOAZVIAQOGLLZ-IXFSTUDKSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-23(21)16-6-4-14(5-7-16)13-20-17-3-2-12-22-18(17)15-8-10-19-11-9-15/h4-11,17-18,20H,2-3,12-13H2,1H3/t17-,18+,23-/m0/s1.
What are the key properties of (2R,3S)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-yloxan-3-amine?
(2R,3S)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-yloxan-3-amine has a molecular weight of 330.45 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-yloxan-3-amine is sourced from PubChem (CID 129489423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).