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

C21H22N4O4S2 — CID 10623757

IUPACN-[3-(cyanomethyl)-2,4,6-trimethylphenyl]-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide
SMILESCc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1CC#N
InChIInChI=1S/C21H22N4O4S2/c1-11-10-12(2)18(14(4)16(11)6-8-22)23-20(26)19-17(7-9-30-19)31(27,28)25-21-13(3)15(5)24-29-21/h7,9-10,25H,6H2,1-5H3,(H,23,26)
InChIKeyFMDCKBXKOAWRPM-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.40
Rot. Bonds6

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

N-[3-(cyanomethyl)-2,4,6-trimethylphenyl]-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide (PubChem CID 10623757) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[3-(cyanomethyl)-2,4,6-trimethylphenyl]-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(cyanomethyl)-2,4,6-trimethylphenyl]-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide
PubChem CID10623757
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC NameN-[3-(cyanomethyl)-2,4,6-trimethylphenyl]-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide
SMILESCc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1CC#N
InChIInChI=1S/C21H22N4O4S2/c1-11-10-12(2)18(14(4)16(11)6-8-22)23-20(26)19-17(7-9-30-19)31(27,28)25-21-13(3)15(5)24-29-21/h7,9-10,25H,6H2,1-5H3,(H,23,26)
InChIKeyFMDCKBXKOAWRPM-UHFFFAOYSA-N
XLogP4.40
TPSA125.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(cyanomethyl)-2,4,6-trimethylphenyl]-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-(cyanomethyl)-2,4,6-trimethylphenyl]-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide (CID 10623757) is N-[3-(cyanomethyl)-2,4,6-trimethylphenyl]-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(cyanomethyl)-2,4,6-trimethylphenyl]-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-(cyanomethyl)-2,4,6-trimethylphenyl]-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide is Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1CC#N.
What is the InChIKey of N-[3-(cyanomethyl)-2,4,6-trimethylphenyl]-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide?
The InChIKey is FMDCKBXKOAWRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-11-10-12(2)18(14(4)16(11)6-8-22)23-20(26)19-17(7-9-30-19)31(27,28)25-21-13(3)15(5)24-29-21/h7,9-10,25H,6H2,1-5H3,(H,23,26).
What are the key properties of N-[3-(cyanomethyl)-2,4,6-trimethylphenyl]-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide?
N-[3-(cyanomethyl)-2,4,6-trimethylphenyl]-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide has a molecular weight of 458.57 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyanomethyl)-2,4,6-trimethylphenyl]-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide is sourced from PubChem (CID 10623757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).