3-[[1-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(imidazole-1-carbonyl)-2H-imidazol-2-yl]sulfamoyl]thiophene-2-carboxamide

C16H14BrN7O5S2 — CID 151626672

IUPAC3-[[1-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(imidazole-1-carbonyl)-2H-imidazol-2-yl]sulfamoyl]thiophene-2-carboxamide
SMILESCc1noc(N2C=CN(C(=O)n3ccnc3)C2NS(=O)(=O)c2ccsc2C(N)=O)c1Br
InChIInChI=1S/C16H14BrN7O5S2/c1-9-11(17)14(29-20-9)23-5-6-24(16(26)22-4-3-19-8-22)15(23)21-31(27,28)10-2-7-30-12(10)13(18)25/h2-8,15,21H,1H3,(H2,18,25)
InChIKeyQPQKUPGLGYJPDU-UHFFFAOYSA-N
MW528.37 g/mol
LogP1.63
Rot. Bonds5

About 3-[[1-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(imidazole-1-carbonyl)-2H-imidazol-2-yl]sulfamoyl]thiophene-2-carboxamide

3-[[1-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(imidazole-1-carbonyl)-2H-imidazol-2-yl]sulfamoyl]thiophene-2-carboxamide (PubChem CID 151626672) has the molecular formula C16H14BrN7O5S2 and a molecular weight of 528.37 g/mol. Its IUPAC name is 3-[[1-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(imidazole-1-carbonyl)-2H-imidazol-2-yl]sulfamoyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[1-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(imidazole-1-carbonyl)-2H-imidazol-2-yl]sulfamoyl]thiophene-2-carboxamide
PubChem CID151626672
Molecular FormulaC16H14BrN7O5S2
Molecular Weight528.37 g/mol
Exact Mass526.97
IUPAC Name3-[[1-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(imidazole-1-carbonyl)-2H-imidazol-2-yl]sulfamoyl]thiophene-2-carboxamide
SMILESCc1noc(N2C=CN(C(=O)n3ccnc3)C2NS(=O)(=O)c2ccsc2C(N)=O)c1Br
InChIInChI=1S/C16H14BrN7O5S2/c1-9-11(17)14(29-20-9)23-5-6-24(16(26)22-4-3-19-8-22)15(23)21-31(27,28)10-2-7-30-12(10)13(18)25/h2-8,15,21H,1H3,(H2,18,25)
InChIKeyQPQKUPGLGYJPDU-UHFFFAOYSA-N
XLogP1.63
TPSA156.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.37
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(imidazole-1-carbonyl)-2H-imidazol-2-yl]sulfamoyl]thiophene-2-carboxamide?
The IUPAC name of 3-[[1-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(imidazole-1-carbonyl)-2H-imidazol-2-yl]sulfamoyl]thiophene-2-carboxamide (CID 151626672) is 3-[[1-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(imidazole-1-carbonyl)-2H-imidazol-2-yl]sulfamoyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[[1-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(imidazole-1-carbonyl)-2H-imidazol-2-yl]sulfamoyl]thiophene-2-carboxamide?
The canonical SMILES for 3-[[1-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(imidazole-1-carbonyl)-2H-imidazol-2-yl]sulfamoyl]thiophene-2-carboxamide is Cc1noc(N2C=CN(C(=O)n3ccnc3)C2NS(=O)(=O)c2ccsc2C(N)=O)c1Br.
What is the InChIKey of 3-[[1-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(imidazole-1-carbonyl)-2H-imidazol-2-yl]sulfamoyl]thiophene-2-carboxamide?
The InChIKey is QPQKUPGLGYJPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN7O5S2/c1-9-11(17)14(29-20-9)23-5-6-24(16(26)22-4-3-19-8-22)15(23)21-31(27,28)10-2-7-30-12(10)13(18)25/h2-8,15,21H,1H3,(H2,18,25).
What are the key properties of 3-[[1-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(imidazole-1-carbonyl)-2H-imidazol-2-yl]sulfamoyl]thiophene-2-carboxamide?
3-[[1-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(imidazole-1-carbonyl)-2H-imidazol-2-yl]sulfamoyl]thiophene-2-carboxamide has a molecular weight of 528.37 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(imidazole-1-carbonyl)-2H-imidazol-2-yl]sulfamoyl]thiophene-2-carboxamide is sourced from PubChem (CID 151626672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).