(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine

C17H23N3O2S — CID 129336378

IUPAC(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine
SMILESCn1cc([C@H]2OCCC[C@@H]2NCc2ccc([S@@](C)=O)cc2)cn1
InChIInChI=1S/C17H23N3O2S/c1-20-12-14(11-19-20)17-16(4-3-9-22-17)18-10-13-5-7-15(8-6-13)23(2)21/h5-8,11-12,16-18H,3-4,9-10H2,1-2H3/t16-,17+,23+/m0/s1
InChIKeyKAXVVFXPJUZURK-YGKZAACZSA-N
MW333.46 g/mol
LogP2.17
Rot. Bonds5

About (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine

(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine (PubChem CID 129336378) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine.

Molecular Properties

Compound Name(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine
PubChem CID129336378
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine
SMILESCn1cc([C@H]2OCCC[C@@H]2NCc2ccc([S@@](C)=O)cc2)cn1
InChIInChI=1S/C17H23N3O2S/c1-20-12-14(11-19-20)17-16(4-3-9-22-17)18-10-13-5-7-15(8-6-13)23(2)21/h5-8,11-12,16-18H,3-4,9-10H2,1-2H3/t16-,17+,23+/m0/s1
InChIKeyKAXVVFXPJUZURK-YGKZAACZSA-N
XLogP2.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine?
The IUPAC name of (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine (CID 129336378) is (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine.
What is the SMILES notation for (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine?
The canonical SMILES for (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine is Cn1cc([C@H]2OCCC[C@@H]2NCc2ccc([S@@](C)=O)cc2)cn1.
What is the InChIKey of (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine?
The InChIKey is KAXVVFXPJUZURK-YGKZAACZSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-20-12-14(11-19-20)17-16(4-3-9-22-17)18-10-13-5-7-15(8-6-13)23(2)21/h5-8,11-12,16-18H,3-4,9-10H2,1-2H3/t16-,17+,23+/m0/s1.
What are the key properties of (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine?
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine has a molecular weight of 333.46 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine is sourced from PubChem (CID 129336378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).