N-[2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-1,3-benzothiazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

C21H19N3O3S — CID 140881142

IUPACN-[2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-1,3-benzothiazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESO=C(Nc1ccc2sc(N3CCC34COC4)nc2c1)c1ccc2c(c1)CCO2
InChIInChI=1S/C21H19N3O3S/c25-19(14-1-3-17-13(9-14)5-8-27-17)22-15-2-4-18-16(10-15)23-20(28-18)24-7-6-21(24)11-26-12-21/h1-4,9-10H,5-8,11-12H2,(H,22,25)
InChIKeyRZGGSGSNYBQWMA-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.46
Rot. Bonds3

About N-[2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-1,3-benzothiazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

N-[2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-1,3-benzothiazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 140881142) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-1,3-benzothiazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-1,3-benzothiazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID140881142
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-[2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-1,3-benzothiazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESO=C(Nc1ccc2sc(N3CCC34COC4)nc2c1)c1ccc2c(c1)CCO2
InChIInChI=1S/C21H19N3O3S/c25-19(14-1-3-17-13(9-14)5-8-27-17)22-15-2-4-18-16(10-15)23-20(28-18)24-7-6-21(24)11-26-12-21/h1-4,9-10H,5-8,11-12H2,(H,22,25)
InChIKeyRZGGSGSNYBQWMA-UHFFFAOYSA-N
XLogP3.46
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-1,3-benzothiazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-[2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-1,3-benzothiazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 140881142) is N-[2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-1,3-benzothiazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-1,3-benzothiazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-1,3-benzothiazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is O=C(Nc1ccc2sc(N3CCC34COC4)nc2c1)c1ccc2c(c1)CCO2.
What is the InChIKey of N-[2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-1,3-benzothiazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is RZGGSGSNYBQWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c25-19(14-1-3-17-13(9-14)5-8-27-17)22-15-2-4-18-16(10-15)23-20(28-18)24-7-6-21(24)11-26-12-21/h1-4,9-10H,5-8,11-12H2,(H,22,25).
What are the key properties of N-[2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-1,3-benzothiazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
N-[2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-1,3-benzothiazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-1,3-benzothiazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 140881142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).