1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone

C21H19FN2OS2 — CID 37223240

IUPAC1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone
SMILESO=C(CN[C@@H](c1ccc(F)cc1)c1cccs1)N1CCSc2ccccc21
InChIInChI=1S/C21H19FN2OS2/c22-16-9-7-15(8-10-16)21(19-6-3-12-26-19)23-14-20(25)24-11-13-27-18-5-2-1-4-17(18)24/h1-10,12,21,23H,11,13-14H2/t21-/m0/s1
InChIKeyAQDLDIJQVZFHSE-NRFANRHFSA-N
MW398.53 g/mol
LogP4.71
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone (PubChem CID 37223240) has the molecular formula C21H19FN2OS2 and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone
PubChem CID37223240
Molecular FormulaC21H19FN2OS2
Molecular Weight398.53 g/mol
Exact Mass398.09
IUPAC Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone
SMILESO=C(CN[C@@H](c1ccc(F)cc1)c1cccs1)N1CCSc2ccccc21
InChIInChI=1S/C21H19FN2OS2/c22-16-9-7-15(8-10-16)21(19-6-3-12-26-19)23-14-20(25)24-11-13-27-18-5-2-1-4-17(18)24/h1-10,12,21,23H,11,13-14H2/t21-/m0/s1
InChIKeyAQDLDIJQVZFHSE-NRFANRHFSA-N
XLogP4.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone with MolForge

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone
CID 46566924
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone
CID 9051465
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
methyl 2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetate
CID 94176340
1-[2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetyl]imidazolidin-2-one
CID 9052527
2,3-dihydro-1,4-benzothiazin-4-yl-(4-fluorophenyl)methanone
CID 47005084
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone
CID 45354829
2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 9297150
N-[(S)-phenyl(thiophen-2-yl)methyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 8866543
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41099331
(E)-3-(4-fluorophenyl)-N-[(R)-phenyl(thiophen-2-yl)methyl]prop-2-enamide
CID 8853725
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone (CID 37223240) is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone is O=C(CN[C@@H](c1ccc(F)cc1)c1cccs1)N1CCSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone?
The InChIKey is AQDLDIJQVZFHSE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19FN2OS2/c22-16-9-7-15(8-10-16)21(19-6-3-12-26-19)23-14-20(25)24-11-13-27-18-5-2-1-4-17(18)24/h1-10,12,21,23H,11,13-14H2/t21-/m0/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone?
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone has a molecular weight of 398.53 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone is sourced from PubChem (CID 37223240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).