2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

C21H20FN3O3S — CID 78826332

IUPAC2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CN1CCCC1c1ccc2c(c1)OCCO2)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C21H20FN3O3S/c22-14-4-5-15-19(11-14)29-21(23-15)24-20(26)12-25-7-1-2-16(25)13-3-6-17-18(10-13)28-9-8-27-17/h3-6,10-11,16H,1-2,7-9,12H2,(H,23,24,26)
InChIKeySFCMOLSGXOFBNT-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.98
Rot. Bonds4

About 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 78826332) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
PubChem CID78826332
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CN1CCCC1c1ccc2c(c1)OCCO2)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C21H20FN3O3S/c22-14-4-5-15-19(11-14)29-21(23-15)24-20(26)12-25-7-1-2-16(25)13-3-6-17-18(10-13)28-9-8-27-17/h3-6,10-11,16H,1-2,7-9,12H2,(H,23,24,26)
InChIKeySFCMOLSGXOFBNT-UHFFFAOYSA-N
XLogP3.98
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (CID 78826332) is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is O=C(CN1CCCC1c1ccc2c(c1)OCCO2)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is SFCMOLSGXOFBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c22-14-4-5-15-19(11-14)29-21(23-15)24-20(26)12-25-7-1-2-16(25)13-3-6-17-18(10-13)28-9-8-27-17/h3-6,10-11,16H,1-2,7-9,12H2,(H,23,24,26).
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 413.47 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 78826332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).