(3R)-N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H16F2N2O3S2 — CID 2417100

IUPAC(3R)-N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C([C@H]1COc2ccccc2O1)N(c1ccc(SC(F)F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C23H16F2N2O3S2/c24-22(25)31-15-11-9-14(10-12-15)27(23-26-16-5-1-4-8-20(16)32-23)21(28)19-13-29-17-6-2-3-7-18(17)30-19/h1-12,19,22H,13H2/t19-/m1/s1
InChIKeyFMWLIEQITBLHOJ-LJQANCHMSA-N
MW470.52 g/mol
LogP6.12
Rot. Bonds5

About (3R)-N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2417100) has the molecular formula C23H16F2N2O3S2 and a molecular weight of 470.52 g/mol. Its IUPAC name is (3R)-N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2417100
Molecular FormulaC23H16F2N2O3S2
Molecular Weight470.52 g/mol
Exact Mass470.06
IUPAC Name(3R)-N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C([C@H]1COc2ccccc2O1)N(c1ccc(SC(F)F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C23H16F2N2O3S2/c24-22(25)31-15-11-9-14(10-12-15)27(23-26-16-5-1-4-8-20(16)32-23)21(28)19-13-29-17-6-2-3-7-18(17)30-19/h1-12,19,22H,13H2/t19-/m1/s1
InChIKeyFMWLIEQITBLHOJ-LJQANCHMSA-N
XLogP6.12
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41214666
(3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41273273
(3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7577319
N-(1,3-benzothiazol-2-yl)-2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 50904394
(3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7577414
(3R)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41102791
N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2461168
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 42904629
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile
CID 2112293
[2-(1,3-benzothiazol-2-yl)phenyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7936360
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 9206239
N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)oxolane-2-carboxamide
CID 75981701

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2417100) is (3R)-N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C([C@H]1COc2ccccc2O1)N(c1ccc(SC(F)F)cc1)c1nc2ccccc2s1.
What is the InChIKey of (3R)-N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is FMWLIEQITBLHOJ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H16F2N2O3S2/c24-22(25)31-15-11-9-14(10-12-15)27(23-26-16-5-1-4-8-20(16)32-23)21(28)19-13-29-17-6-2-3-7-18(17)30-19/h1-12,19,22H,13H2/t19-/m1/s1.
What are the key properties of (3R)-N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 470.52 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2417100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).