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

C18H25N3O2S — CID 129342159

IUPAC(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine
SMILESCCn1cc([C@H]2OCCC[C@@H]2NCc2ccc([S@@](C)=O)cc2)cn1
InChIInChI=1S/C18H25N3O2S/c1-3-21-13-15(12-20-21)18-17(5-4-10-23-18)19-11-14-6-8-16(9-7-14)24(2)22/h6-9,12-13,17-19H,3-5,10-11H2,1-2H3/t17-,18+,24+/m0/s1
InChIKeySJFURGPGLPLTDS-HOOSLVGPSA-N
MW347.48 g/mol
LogP2.65
Rot. Bonds6

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

(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine (PubChem CID 129342159) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is (2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine.

Molecular Properties

Compound Name(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine
PubChem CID129342159
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine
SMILESCCn1cc([C@H]2OCCC[C@@H]2NCc2ccc([S@@](C)=O)cc2)cn1
InChIInChI=1S/C18H25N3O2S/c1-3-21-13-15(12-20-21)18-17(5-4-10-23-18)19-11-14-6-8-16(9-7-14)24(2)22/h6-9,12-13,17-19H,3-5,10-11H2,1-2H3/t17-,18+,24+/m0/s1
InChIKeySJFURGPGLPLTDS-HOOSLVGPSA-N
XLogP2.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine
CID 129336378
(2R,3S)-N-[(1-ethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)oxan-3-amine
CID 129370432
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]oxan-3-amine
CID 129007130
(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)oxan-3-amine
CID 129007116
(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]oxan-3-amine
CID 129005578
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]oxolan-3-amine
CID 129333898
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(4-methylsulfinylphenyl)methyl]oxolan-3-amine
CID 128976649
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]oxan-3-amine
CID 128968973
(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]oxan-3-amine
CID 129003334
(2R,3S)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)-2-(1-ethylpyrazol-4-yl)oxan-3-amine
CID 128992535
2-(3,4-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]oxolan-3-amine
CID 75445170
(2S,3S)-2-(3,4-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]oxolan-3-amine
CID 97336721

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine?
The IUPAC name of (2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine (CID 129342159) is (2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine.
What is the SMILES notation for (2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine?
The canonical SMILES for (2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine is CCn1cc([C@H]2OCCC[C@@H]2NCc2ccc([S@@](C)=O)cc2)cn1.
What is the InChIKey of (2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine?
The InChIKey is SJFURGPGLPLTDS-HOOSLVGPSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-3-21-13-15(12-20-21)18-17(5-4-10-23-18)19-11-14-6-8-16(9-7-14)24(2)22/h6-9,12-13,17-19H,3-5,10-11H2,1-2H3/t17-,18+,24+/m0/s1.
What are the key properties of (2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine?
(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine has a molecular weight of 347.48 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine is sourced from PubChem (CID 129342159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).