3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2-isocyano-3,4,6-trimethylphenyl)thiophene-2-carboxamide

C20H20N4O4S2 — CID 20616926

IUPAC3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2-isocyano-3,4,6-trimethylphenyl)thiophene-2-carboxamide
SMILES[C-]#[N+]c1c(C)c(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1C
InChIInChI=1S/C20H20N4O4S2/c1-10-9-11(2)16(17(21-6)12(10)3)22-19(25)18-15(7-8-29-18)30(26,27)24-20-13(4)14(5)23-28-20/h7-9,24H,1-5H3,(H,22,25)
InChIKeyRBNLBHJRFXQAFW-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.88
Rot. Bonds5

About 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2-isocyano-3,4,6-trimethylphenyl)thiophene-2-carboxamide

3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2-isocyano-3,4,6-trimethylphenyl)thiophene-2-carboxamide (PubChem CID 20616926) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2-isocyano-3,4,6-trimethylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2-isocyano-3,4,6-trimethylphenyl)thiophene-2-carboxamide
PubChem CID20616926
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC Name3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2-isocyano-3,4,6-trimethylphenyl)thiophene-2-carboxamide
SMILES[C-]#[N+]c1c(C)c(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1C
InChIInChI=1S/C20H20N4O4S2/c1-10-9-11(2)16(17(21-6)12(10)3)22-19(25)18-15(7-8-29-18)30(26,27)24-20-13(4)14(5)23-28-20/h7-9,24H,1-5H3,(H,22,25)
InChIKeyRBNLBHJRFXQAFW-UHFFFAOYSA-N
XLogP4.88
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyano-3,4,6-trimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide
CID 10114414
N-(3-cyano-2,4,6-trimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide
CID 18009265
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide
CID 70060324
sodium 3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenolate
CID 23688225
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(3-cyano-2,4,6-trimethylphenyl)thiophene-2-carboxamide
CID 10837875
methyl 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate
CID 10615322
N-[6-acetyl-3-deuterio-2,4-bis(trideuteriomethyl)phenyl]-3-[[3-methyl-4-(trideuteriomethyl)-1,2-oxazol-5-yl]sulfamoyl]thiophene-2-carboxamide
CID 58088716
N-[3-deuterio-4,6-dimethyl-2-(2,2,2-trideuterioacetyl)phenyl]-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide;N-[3-deuterio-4,6-dimethyl-2-(2,2,2-trideuterioacetyl)phenyl]-3-[[3-methyl-4-(trideuteriomethyl)-1,2-oxazol-5-yl]sulfamoyl]thiophene-2-carboxamide;3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2-(2,2,2-trideuterioacetyl)-4,6-bis(trideuteriomethyl)phenyl]thiophene-2-carboxamide;3-[[3-methyl-4-(trideuteriomethyl)-1,2-oxazol-5-yl]sulfamoyl]-N-[2-(2,2,2-trideuterioacetyl)-4,6-bis(trideuteriomethyl)phenyl]thiophene-2-carboxamide
CID 158354709
N-[6-acetyl-3-deuterio-2,4-bis(trideuteriomethyl)phenyl]-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide;N-[6-acetyl-3-deuterio-2,4-bis(trideuteriomethyl)phenyl]-3-[[3-methyl-4-(trideuteriomethyl)-1,2-oxazol-5-yl]sulfamoyl]thiophene-2-carboxamide;N-(6-acetyl-3-deuterio-2,4-dimethylphenyl)-3-[[3,4-bis(trideuteriomethyl)-1,2-oxazol-5-yl]sulfamoyl]thiophene-2-carboxamide;N-(6-acetyl-3-deuterio-2,4-dimethylphenyl)-3-[[4-methyl-3-(trideuteriomethyl)-1,2-oxazol-5-yl]sulfamoyl]thiophene-2-carboxamide
CID 158354756
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2-(2-hydroxyethyl)-4,6-dimethylphenyl]thiophene-2-carboxamide
CID 10140054
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4-dimethyl-6-propylsulfonylphenyl)thiophene-2-carboxamide
CID 10119327
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide
CID 10274552

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2-isocyano-3,4,6-trimethylphenyl)thiophene-2-carboxamide?
The IUPAC name of 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2-isocyano-3,4,6-trimethylphenyl)thiophene-2-carboxamide (CID 20616926) is 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2-isocyano-3,4,6-trimethylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2-isocyano-3,4,6-trimethylphenyl)thiophene-2-carboxamide?
The canonical SMILES for 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2-isocyano-3,4,6-trimethylphenyl)thiophene-2-carboxamide is [C-]#[N+]c1c(C)c(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1C.
What is the InChIKey of 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2-isocyano-3,4,6-trimethylphenyl)thiophene-2-carboxamide?
The InChIKey is RBNLBHJRFXQAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-10-9-11(2)16(17(21-6)12(10)3)22-19(25)18-15(7-8-29-18)30(26,27)24-20-13(4)14(5)23-28-20/h7-9,24H,1-5H3,(H,22,25).
What are the key properties of 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2-isocyano-3,4,6-trimethylphenyl)thiophene-2-carboxamide?
3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2-isocyano-3,4,6-trimethylphenyl)thiophene-2-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2-isocyano-3,4,6-trimethylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 20616926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).