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

C19H23FN2S — CID 59771317

IUPAC(2R,3R)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N,2-dimethylpropan-1-amine
SMILESCNC[C@@H](C)[C@H](c1cccc(F)c1)N1CCSc2ccccc21
InChIInChI=1S/C19H23FN2S/c1-14(13-21-2)19(15-6-5-7-16(20)12-15)22-10-11-23-18-9-4-3-8-17(18)22/h3-9,12,14,19,21H,10-11,13H2,1-2H3/t14-,19-/m1/s1
InChIKeyDEFHNEQBZRMDHF-AUUYWEPGSA-N
MW330.47 g/mol
LogP4.33
Rot. Bonds5

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

(2R,3R)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N,2-dimethylpropan-1-amine (PubChem CID 59771317) has the molecular formula C19H23FN2S and a molecular weight of 330.47 g/mol. Its IUPAC name is (2R,3R)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name(2R,3R)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N,2-dimethylpropan-1-amine
PubChem CID59771317
Molecular FormulaC19H23FN2S
Molecular Weight330.47 g/mol
Exact Mass330.16
IUPAC Name(2R,3R)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N,2-dimethylpropan-1-amine
SMILESCNC[C@@H](C)[C@H](c1cccc(F)c1)N1CCSc2ccccc21
InChIInChI=1S/C19H23FN2S/c1-14(13-21-2)19(15-6-5-7-16(20)12-15)22-10-11-23-18-9-4-3-8-17(18)22/h3-9,12,14,19,21H,10-11,13H2,1-2H3/t14-,19-/m1/s1
InChIKeyDEFHNEQBZRMDHF-AUUYWEPGSA-N
XLogP4.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N,2-dimethylpropan-1-amine?
The IUPAC name of (2R,3R)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N,2-dimethylpropan-1-amine (CID 59771317) is (2R,3R)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N,2-dimethylpropan-1-amine.
What is the SMILES notation for (2R,3R)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N,2-dimethylpropan-1-amine?
The canonical SMILES for (2R,3R)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N,2-dimethylpropan-1-amine is CNC[C@@H](C)[C@H](c1cccc(F)c1)N1CCSc2ccccc21.
What is the InChIKey of (2R,3R)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N,2-dimethylpropan-1-amine?
The InChIKey is DEFHNEQBZRMDHF-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H23FN2S/c1-14(13-21-2)19(15-6-5-7-16(20)12-15)22-10-11-23-18-9-4-3-8-17(18)22/h3-9,12,14,19,21H,10-11,13H2,1-2H3/t14-,19-/m1/s1.
What are the key properties of (2R,3R)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N,2-dimethylpropan-1-amine?
(2R,3R)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N,2-dimethylpropan-1-amine has a molecular weight of 330.47 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N,2-dimethylpropan-1-amine is sourced from PubChem (CID 59771317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).