N-[6-acetyl-3-deuterio-2,4-bis(trideuteriomethyl)phenyl]-3-[[3-methyl-4-(trideuteriomethyl)-1,2-oxazol-5-yl]sulfamoyl]thiophene-2-carboxamide

C20H21N3O5S2 — CID 58088716

IUPACN-[6-acetyl-3-deuterio-2,4-bis(trideuteriomethyl)phenyl]-3-[[3-methyl-4-(trideuteriomethyl)-1,2-oxazol-5-yl]sulfamoyl]thiophene-2-carboxamide
SMILES[2H]c1c(C([2H])([2H])[2H])cc(C(C)=O)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C([2H])([2H])[2H])c1C([2H])([2H])[2H]
InChIInChI=1S/C20H21N3O5S2/c1-10-8-11(2)17(15(9-10)14(5)24)21-19(25)18-16(6-7-29-18)30(26,27)23-20-12(3)13(4)22-28-20/h6-9,23H,1-5H3,(H,21,25)/i1D3,2D3,3D3,8D
InChIKeyIAYNHDZSSDUYHY-BMITXFKISA-N
MW457.60 g/mol
LogP4.23
Rot. Bonds9

About 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-bis(trideuteriomethyl)phenyl]-3-[[3-methyl-4-(trideuteriomethyl)-1,2-oxazol-5-yl]sulfamoyl]thiophene-2-carboxamide (PubChem CID 58088716) has the molecular formula C20H21N3O5S2 and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[6-acetyl-3-deuterio-2,4-bis(trideuteriomethyl)phenyl]-3-[[3-methyl-4-(trideuteriomethyl)-1,2-oxazol-5-yl]sulfamoyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[6-acetyl-3-deuterio-2,4-bis(trideuteriomethyl)phenyl]-3-[[3-methyl-4-(trideuteriomethyl)-1,2-oxazol-5-yl]sulfamoyl]thiophene-2-carboxamide
PubChem CID58088716
Molecular FormulaC20H21N3O5S2
Molecular Weight457.60 g/mol
Exact Mass457.16
IUPAC NameN-[6-acetyl-3-deuterio-2,4-bis(trideuteriomethyl)phenyl]-3-[[3-methyl-4-(trideuteriomethyl)-1,2-oxazol-5-yl]sulfamoyl]thiophene-2-carboxamide
SMILES[2H]c1c(C([2H])([2H])[2H])cc(C(C)=O)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C([2H])([2H])[2H])c1C([2H])([2H])[2H]
InChIInChI=1S/C20H21N3O5S2/c1-10-8-11(2)17(15(9-10)14(5)24)21-19(25)18-16(6-7-29-18)30(26,27)23-20-12(3)13(4)22-28-20/h6-9,23H,1-5H3,(H,21,25)/i1D3,2D3,3D3,8D
InChIKeyIAYNHDZSSDUYHY-BMITXFKISA-N
XLogP4.23
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-acetyl-3-deuterio-2,4-bis(trideuteriomethyl)phenyl]-3-[[3-methyl-4-(trideuteriomethyl)-1,2-oxazol-5-yl]sulfamoyl]thiophene-2-carboxamide?
The IUPAC name of 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) is N-[6-acetyl-3-deuterio-2,4-bis(trideuteriomethyl)phenyl]-3-[[3-methyl-4-(trideuteriomethyl)-1,2-oxazol-5-yl]sulfamoyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[6-acetyl-3-deuterio-2,4-bis(trideuteriomethyl)phenyl]-3-[[3-methyl-4-(trideuteriomethyl)-1,2-oxazol-5-yl]sulfamoyl]thiophene-2-carboxamide?
The canonical SMILES for N-[6-acetyl-3-deuterio-2,4-bis(trideuteriomethyl)phenyl]-3-[[3-methyl-4-(trideuteriomethyl)-1,2-oxazol-5-yl]sulfamoyl]thiophene-2-carboxamide is [2H]c1c(C([2H])([2H])[2H])cc(C(C)=O)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C([2H])([2H])[2H])c1C([2H])([2H])[2H].
What is the InChIKey of N-[6-acetyl-3-deuterio-2,4-bis(trideuteriomethyl)phenyl]-3-[[3-methyl-4-(trideuteriomethyl)-1,2-oxazol-5-yl]sulfamoyl]thiophene-2-carboxamide?
The InChIKey is IAYNHDZSSDUYHY-BMITXFKISA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-10-8-11(2)17(15(9-10)14(5)24)21-19(25)18-16(6-7-29-18)30(26,27)23-20-12(3)13(4)22-28-20/h6-9,23H,1-5H3,(H,21,25)/i1D3,2D3,3D3,8D.
What are the key properties of 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-bis(trideuteriomethyl)phenyl]-3-[[3-methyl-4-(trideuteriomethyl)-1,2-oxazol-5-yl]sulfamoyl]thiophene-2-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-acetyl-3-deuterio-2,4-bis(trideuteriomethyl)phenyl]-3-[[3-methyl-4-(trideuteriomethyl)-1,2-oxazol-5-yl]sulfamoyl]thiophene-2-carboxamide is sourced from PubChem (CID 58088716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).