5-bromo-N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-4-oxopyridine-3-carboxamide

C21H20BrN5O4S — CID 123238656

About 5-bromo-N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-4-oxopyridine-3-carboxamide

5-bromo-N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-4-oxopyridine-3-carboxamide (PubChem CID 123238656) has the molecular formula C21H20BrN5O4S and a molecular weight of 518.39 g/mol. Its IUPAC name is 5-bromo-N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-4-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-4-oxopyridine-3-carboxamide
• PubChem CID: 123238656
• Molecular Formula: C21H20BrN5O4S
• Molecular Weight: 518.39 g/mol
• Exact Mass: 517.04
• IUPAC Name: 5-bromo-N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-4-oxopyridine-3-carboxamide
• SMILES: C=S(=O)(NC#N)c1ccc(CNC(=O)c2cn(-c3onc(C)c3C)c(C)c(Br)c2=O)cc1
• InChI: InChI=1S/C21H20BrN5O4S/c1-12-13(2)26-31-21(12)27-10-17(19(28)18(22)14(27)3)20(29)24-9-15-5-7-16(8-6-15)32(4,30)25-11-23/h5-8,10H,4,9H2,1-3H3,(H,24,29)(H,25,30)
• InChIKey: PZUTZPOXZOFKQD-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 130.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.39
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-4-oxopyridine-3-carboxamide?

The IUPAC name of 5-bromo-N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-4-oxopyridine-3-carboxamide (CID 123238656) is 5-bromo-N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-4-oxopyridine-3-carboxamide.

What is the SMILES notation for 5-bromo-N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-4-oxopyridine-3-carboxamide?

The canonical SMILES for 5-bromo-N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-4-oxopyridine-3-carboxamide is C=S(=O)(NC#N)c1ccc(CNC(=O)c2cn(-c3onc(C)c3C)c(C)c(Br)c2=O)cc1.

What is the InChIKey of 5-bromo-N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-4-oxopyridine-3-carboxamide?

The InChIKey is PZUTZPOXZOFKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O4S/c1-12-13(2)26-31-21(12)27-10-17(19(28)18(22)14(27)3)20(29)24-9-15-5-7-16(8-6-15)32(4,30)25-11-23/h5-8,10H,4,9H2,1-3H3,(H,24,29)(H,25,30).

What are the key properties of 5-bromo-N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-4-oxopyridine-3-carboxamide?

5-bromo-N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-4-oxopyridine-3-carboxamide has a molecular weight of 518.39 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 123238656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).