3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methylphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine

C19H25FN2O2S — CID 69260799

IUPAC3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methylphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCC[C@H]1Cc2cc(F)ccc2N(c2ccccc2C)S1(O)O
InChIInChI=1S/C19H25FN2O2S/c1-14-6-3-4-8-18(14)22-19-10-9-16(20)12-15(19)13-17(25(22,23)24)7-5-11-21-2/h3-4,6,8-10,12,17,21,23-24H,5,7,11,13H2,1-2H3/t17-/m0/s1
InChIKeyPYDXAKLEXALKNG-KRWDZBQOSA-N
MW364.49 g/mol
LogP4.86
Rot. Bonds5

About 3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methylphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine

3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methylphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine (PubChem CID 69260799) has the molecular formula C19H25FN2O2S and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methylphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methylphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine
PubChem CID69260799
Molecular FormulaC19H25FN2O2S
Molecular Weight364.49 g/mol
Exact Mass364.16
IUPAC Name3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methylphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCC[C@H]1Cc2cc(F)ccc2N(c2ccccc2C)S1(O)O
InChIInChI=1S/C19H25FN2O2S/c1-14-6-3-4-8-18(14)22-19-10-9-16(20)12-15(19)13-17(25(22,23)24)7-5-11-21-2/h3-4,6,8-10,12,17,21,23-24H,5,7,11,13H2,1-2H3/t17-/m0/s1
InChIKeyPYDXAKLEXALKNG-KRWDZBQOSA-N
XLogP4.86
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methylphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methylphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine (CID 69260799) is 3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methylphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methylphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methylphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine is CNCCC[C@H]1Cc2cc(F)ccc2N(c2ccccc2C)S1(O)O.
What is the InChIKey of 3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methylphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
The InChIKey is PYDXAKLEXALKNG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25FN2O2S/c1-14-6-3-4-8-18(14)22-19-10-9-16(20)12-15(19)13-17(25(22,23)24)7-5-11-21-2/h3-4,6,8-10,12,17,21,23-24H,5,7,11,13H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methylphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methylphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine has a molecular weight of 364.49 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methylphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 69260799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).