3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine

C18H21FN2S — CID 141127027

IUPAC3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine
SMILESCNCCC(c1cccc(F)c1)N1CCSc2ccccc21
InChIInChI=1S/C18H21FN2S/c1-20-10-9-16(14-5-4-6-15(19)13-14)21-11-12-22-18-8-3-2-7-17(18)21/h2-8,13,16,20H,9-12H2,1H3
InChIKeyPQLJLUMMKPBZHC-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.09
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine

3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine (PubChem CID 141127027) has the molecular formula C18H21FN2S and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine
PubChem CID141127027
Molecular FormulaC18H21FN2S
Molecular Weight316.45 g/mol
Exact Mass316.14
IUPAC Name3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine
SMILESCNCCC(c1cccc(F)c1)N1CCSc2ccccc21
InChIInChI=1S/C18H21FN2S/c1-20-10-9-16(14-5-4-6-15(19)13-14)21-11-12-22-18-8-3-2-7-17(18)21/h2-8,13,16,20H,9-12H2,1H3
InChIKeyPQLJLUMMKPBZHC-UHFFFAOYSA-N
XLogP4.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine (CID 141127027) is 3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine is CNCCC(c1cccc(F)c1)N1CCSc2ccccc21.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine?
The InChIKey is PQLJLUMMKPBZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2S/c1-20-10-9-16(14-5-4-6-15(19)13-14)21-11-12-22-18-8-3-2-7-17(18)21/h2-8,13,16,20H,9-12H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine?
3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine has a molecular weight of 316.45 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine is sourced from PubChem (CID 141127027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).