5-bromo-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide

C21H22BrN5O3S — CID 144576966

IUPAC5-bromo-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide
SMILESCSc1ccc(CNC(=O)c2cn(-c3onc(C)c3C)c(C)c(Br)c2=O)cc1.N#CN
InChIInChI=1S/C20H20BrN3O3S.CH2N2/c1-11-12(2)23-27-20(11)24-10-16(18(25)17(21)13(24)3)19(26)22-9-14-5-7-15(28-4)8-6-14;2-1-3/h5-8,10H,9H2,1-4H3,(H,22,26);2H2
InChIKeyWKLDFXNUFYITSU-UHFFFAOYSA-N
MW504.41 g/mol
LogP3.59
Rot. Bonds5

About 5-bromo-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide

5-bromo-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide (PubChem CID 144576966) has the molecular formula C21H22BrN5O3S and a molecular weight of 504.41 g/mol. Its IUPAC name is 5-bromo-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide.

Molecular Properties

Compound Name5-bromo-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide
PubChem CID144576966
Molecular FormulaC21H22BrN5O3S
Molecular Weight504.41 g/mol
Exact Mass503.06
IUPAC Name5-bromo-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide
SMILESCSc1ccc(CNC(=O)c2cn(-c3onc(C)c3C)c(C)c(Br)c2=O)cc1.N#CN
InChIInChI=1S/C20H20BrN3O3S.CH2N2/c1-11-12(2)23-27-20(11)24-10-16(18(25)17(21)13(24)3)19(26)22-9-14-5-7-15(28-4)8-6-14;2-1-3/h5-8,10H,9H2,1-4H3,(H,22,26);2H2
InChIKeyWKLDFXNUFYITSU-UHFFFAOYSA-N
XLogP3.59
TPSA126.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide?
The IUPAC name of 5-bromo-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide (CID 144576966) is 5-bromo-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide.
What is the SMILES notation for 5-bromo-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide?
The canonical SMILES for 5-bromo-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide is CSc1ccc(CNC(=O)c2cn(-c3onc(C)c3C)c(C)c(Br)c2=O)cc1.N#CN.
What is the InChIKey of 5-bromo-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide?
The InChIKey is WKLDFXNUFYITSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3S.CH2N2/c1-11-12(2)23-27-20(11)24-10-16(18(25)17(21)13(24)3)19(26)22-9-14-5-7-15(28-4)8-6-14;2-1-3/h5-8,10H,9H2,1-4H3,(H,22,26);2H2.
What are the key properties of 5-bromo-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide?
5-bromo-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide has a molecular weight of 504.41 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide is sourced from PubChem (CID 144576966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).