4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]thieno[2,3-c]pyridine-2-carboxamide

C17H18BrN3O3S — CID 166358651

IUPAC4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCC1CC2(CCNCC2)C(=O)O1)c1cc2c(Br)cncc2s1
InChIInChI=1S/C17H18BrN3O3S/c18-12-8-20-9-14-11(12)5-13(25-14)15(22)21-7-10-6-17(16(23)24-10)1-3-19-4-2-17/h5,8-10,19H,1-4,6-7H2,(H,21,22)
InChIKeyTWBNNTPDUCRMKZ-UHFFFAOYSA-N
MW424.32 g/mol
LogP2.47
Rot. Bonds3

About 4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]thieno[2,3-c]pyridine-2-carboxamide

4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]thieno[2,3-c]pyridine-2-carboxamide (PubChem CID 166358651) has the molecular formula C17H18BrN3O3S and a molecular weight of 424.32 g/mol. Its IUPAC name is 4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]thieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]thieno[2,3-c]pyridine-2-carboxamide
PubChem CID166358651
Molecular FormulaC17H18BrN3O3S
Molecular Weight424.32 g/mol
Exact Mass423.03
IUPAC Name4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCC1CC2(CCNCC2)C(=O)O1)c1cc2c(Br)cncc2s1
InChIInChI=1S/C17H18BrN3O3S/c18-12-8-20-9-14-11(12)5-13(25-14)15(22)21-7-10-6-17(16(23)24-10)1-3-19-4-2-17/h5,8-10,19H,1-4,6-7H2,(H,21,22)
InChIKeyTWBNNTPDUCRMKZ-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 4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]thieno[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]thieno[2,3-c]pyridine-2-carboxamide (CID 166358651) is 4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]thieno[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]thieno[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]thieno[2,3-c]pyridine-2-carboxamide is O=C(NCC1CC2(CCNCC2)C(=O)O1)c1cc2c(Br)cncc2s1.
What is the InChIKey of 4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]thieno[2,3-c]pyridine-2-carboxamide?
The InChIKey is TWBNNTPDUCRMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3S/c18-12-8-20-9-14-11(12)5-13(25-14)15(22)21-7-10-6-17(16(23)24-10)1-3-19-4-2-17/h5,8-10,19H,1-4,6-7H2,(H,21,22).
What are the key properties of 4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]thieno[2,3-c]pyridine-2-carboxamide?
4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]thieno[2,3-c]pyridine-2-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 4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]thieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 166358651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).