1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C20H16FN3O4S — CID 4801041

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H16FN3O4S/c21-12-1-3-14-17(8-12)29-20(22-14)23-19(26)11-7-18(25)24(10-11)13-2-4-15-16(9-13)28-6-5-27-15/h1-4,8-9,11H,5-7,10H2,(H,22,23,26)
InChIKeyPAKYEONDNXOPRK-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.20
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 4801041) has the molecular formula C20H16FN3O4S and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID4801041
Molecular FormulaC20H16FN3O4S
Molecular Weight413.43 g/mol
Exact Mass413.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H16FN3O4S/c21-12-1-3-14-17(8-12)29-20(22-14)23-19(26)11-7-18(25)24(10-11)13-2-4-15-16(9-13)28-6-5-27-15/h1-4,8-9,11H,5-7,10H2,(H,22,23,26)
InChIKeyPAKYEONDNXOPRK-UHFFFAOYSA-N
XLogP3.20
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 4801041) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is O=C(Nc1nc2ccc(F)cc2s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PAKYEONDNXOPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4S/c21-12-1-3-14-17(8-12)29-20(22-14)23-19(26)11-7-18(25)24(10-11)13-2-4-15-16(9-13)28-6-5-27-15/h1-4,8-9,11H,5-7,10H2,(H,22,23,26).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 413.43 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 4801041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).