5-bromo-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]furan-2-carboxamide

C20H20BrN5O3 — CID 24574689

IUPAC5-bromo-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]furan-2-carboxamide
SMILESO=C(CNC(=O)c1ccc(Br)o1)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C20H20BrN5O3/c21-16-10-9-15(29-16)20(28)22-12-18(27)23-14-7-5-13(6-8-14)19-25-24-17-4-2-1-3-11-26(17)19/h5-10H,1-4,11-12H2,(H,22,28)(H,23,27)
InChIKeyLHLLFGDIKOVEBK-UHFFFAOYSA-N
MW458.32 g/mol
LogP3.40
Rot. Bonds5

About 5-bromo-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]furan-2-carboxamide

5-bromo-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]furan-2-carboxamide (PubChem CID 24574689) has the molecular formula C20H20BrN5O3 and a molecular weight of 458.32 g/mol. Its IUPAC name is 5-bromo-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]furan-2-carboxamide
PubChem CID24574689
Molecular FormulaC20H20BrN5O3
Molecular Weight458.32 g/mol
Exact Mass457.07
IUPAC Name5-bromo-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]furan-2-carboxamide
SMILESO=C(CNC(=O)c1ccc(Br)o1)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C20H20BrN5O3/c21-16-10-9-15(29-16)20(28)22-12-18(27)23-14-7-5-13(6-8-14)19-25-24-17-4-2-1-3-11-26(17)19/h5-10H,1-4,11-12H2,(H,22,28)(H,23,27)
InChIKeyLHLLFGDIKOVEBK-UHFFFAOYSA-N
XLogP3.40
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]furan-2-carboxamide (CID 24574689) is 5-bromo-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]furan-2-carboxamide is O=C(CNC(=O)c1ccc(Br)o1)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of 5-bromo-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]furan-2-carboxamide?
The InChIKey is LHLLFGDIKOVEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O3/c21-16-10-9-15(29-16)20(28)22-12-18(27)23-14-7-5-13(6-8-14)19-25-24-17-4-2-1-3-11-26(17)19/h5-10H,1-4,11-12H2,(H,22,28)(H,23,27).
What are the key properties of 5-bromo-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]furan-2-carboxamide?
5-bromo-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]furan-2-carboxamide has a molecular weight of 458.32 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 24574689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).