5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2,1-benzothiazole-3-carboxamide

C17H18BrN3O3S — CID 166358868

IUPAC5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2,1-benzothiazole-3-carboxamide
SMILESO=C(NCC1CC2(CCNCC2)C(=O)O1)c1snc2ccc(Br)cc12
InChIInChI=1S/C17H18BrN3O3S/c18-10-1-2-13-12(7-10)14(25-21-13)15(22)20-9-11-8-17(16(23)24-11)3-5-19-6-4-17/h1-2,7,11,19H,3-6,8-9H2,(H,20,22)
InChIKeyOLHVVEMHHIHWAY-UHFFFAOYSA-N
MW424.32 g/mol
LogP2.47
Rot. Bonds3

About 5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2,1-benzothiazole-3-carboxamide

5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2,1-benzothiazole-3-carboxamide (PubChem CID 166358868) has the molecular formula C17H18BrN3O3S and a molecular weight of 424.32 g/mol. Its IUPAC name is 5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2,1-benzothiazole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2,1-benzothiazole-3-carboxamide
PubChem CID166358868
Molecular FormulaC17H18BrN3O3S
Molecular Weight424.32 g/mol
Exact Mass423.03
IUPAC Name5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2,1-benzothiazole-3-carboxamide
SMILESO=C(NCC1CC2(CCNCC2)C(=O)O1)c1snc2ccc(Br)cc12
InChIInChI=1S/C17H18BrN3O3S/c18-10-1-2-13-12(7-10)14(25-21-13)15(22)20-9-11-8-17(16(23)24-11)3-5-19-6-4-17/h1-2,7,11,19H,3-6,8-9H2,(H,20,22)
InChIKeyOLHVVEMHHIHWAY-UHFFFAOYSA-N
XLogP2.47
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2,1-benzothiazole-3-carboxamide?
The IUPAC name of 5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2,1-benzothiazole-3-carboxamide (CID 166358868) is 5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2,1-benzothiazole-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2,1-benzothiazole-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2,1-benzothiazole-3-carboxamide is O=C(NCC1CC2(CCNCC2)C(=O)O1)c1snc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2,1-benzothiazole-3-carboxamide?
The InChIKey is OLHVVEMHHIHWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3S/c18-10-1-2-13-12(7-10)14(25-21-13)15(22)20-9-11-8-17(16(23)24-11)3-5-19-6-4-17/h1-2,7,11,19H,3-6,8-9H2,(H,20,22).
What are the key properties of 5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2,1-benzothiazole-3-carboxamide?
5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2,1-benzothiazole-3-carboxamide has a molecular weight of 424.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2,1-benzothiazole-3-carboxamide is sourced from PubChem (CID 166358868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).