N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-5-(tetrazol-2-ylmethyl)-4H-1,2-oxazole-5-carboxamide

C29H28N8O4S — CID 10841052

IUPACN-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-5-(tetrazol-2-ylmethyl)-4H-1,2-oxazole-5-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2(Cn3ncnn3)CC(c3cccc(C#N)c3)=NO2)cc1
InChIInChI=1S/C29H28N8O4S/c1-28(2,3)35-42(39,40)26-10-5-4-9-24(26)21-11-13-23(14-12-21)33-27(38)29(18-37-32-19-31-36-37)16-25(34-41-29)22-8-6-7-20(15-22)17-30/h4-15,19,35H,16,18H2,1-3H3,(H,33,38)
InChIKeyCQHNWMXGFCAXSO-UHFFFAOYSA-N
MW584.66 g/mol
LogP3.49
Rot. Bonds8

About N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-5-(tetrazol-2-ylmethyl)-4H-1,2-oxazole-5-carboxamide

N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-5-(tetrazol-2-ylmethyl)-4H-1,2-oxazole-5-carboxamide (PubChem CID 10841052) has the molecular formula C29H28N8O4S and a molecular weight of 584.66 g/mol. Its IUPAC name is N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-5-(tetrazol-2-ylmethyl)-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-5-(tetrazol-2-ylmethyl)-4H-1,2-oxazole-5-carboxamide
PubChem CID10841052
Molecular FormulaC29H28N8O4S
Molecular Weight584.66 g/mol
Exact Mass584.20
IUPAC NameN-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-5-(tetrazol-2-ylmethyl)-4H-1,2-oxazole-5-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2(Cn3ncnn3)CC(c3cccc(C#N)c3)=NO2)cc1
InChIInChI=1S/C29H28N8O4S/c1-28(2,3)35-42(39,40)26-10-5-4-9-24(26)21-11-13-23(14-12-21)33-27(38)29(18-37-32-19-31-36-37)16-25(34-41-29)22-8-6-7-20(15-22)17-30/h4-15,19,35H,16,18H2,1-3H3,(H,33,38)
InChIKeyCQHNWMXGFCAXSO-UHFFFAOYSA-N
XLogP3.49
TPSA164.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.66
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-methylphenyl]-3-(3-cyanophenyl)-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
CID 10769852
methyl 2-[3-(3-cyanophenyl)-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
CID 21218714
methyl 2-[4-[[3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carbonyl]amino]phenyl]benzoate
CID 10672914
(E)-N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-methylprop-2-enamide
CID 22458313
methyl 3-(3-cyanophenyl)-5-(methoxymethyl)-4H-1,2-oxazole-5-carboxylate
CID 10707456
N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-pyridin-3-ylprop-2-enamide
CID 54416844
3-(3-carbamimidoylphenyl)-5-(2-methoxyethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
CID 10697320
3-(3-carbamimidoylphenyl)-5-(propoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
CID 10770527
3-(3-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 10633207
N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-1-[3-(N'-hydroxycarbamimidoyl)anilino]cyclohexane-1-carboxamide
CID 91252583
1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(pyrazolidin-4-ylmethyl)urea
CID 166177394
3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
CID 21218700

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-5-(tetrazol-2-ylmethyl)-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-5-(tetrazol-2-ylmethyl)-4H-1,2-oxazole-5-carboxamide (CID 10841052) is N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-5-(tetrazol-2-ylmethyl)-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-5-(tetrazol-2-ylmethyl)-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-5-(tetrazol-2-ylmethyl)-4H-1,2-oxazole-5-carboxamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2(Cn3ncnn3)CC(c3cccc(C#N)c3)=NO2)cc1.
What is the InChIKey of N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-5-(tetrazol-2-ylmethyl)-4H-1,2-oxazole-5-carboxamide?
The InChIKey is CQHNWMXGFCAXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O4S/c1-28(2,3)35-42(39,40)26-10-5-4-9-24(26)21-11-13-23(14-12-21)33-27(38)29(18-37-32-19-31-36-37)16-25(34-41-29)22-8-6-7-20(15-22)17-30/h4-15,19,35H,16,18H2,1-3H3,(H,33,38).
What are the key properties of N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-5-(tetrazol-2-ylmethyl)-4H-1,2-oxazole-5-carboxamide?
N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-5-(tetrazol-2-ylmethyl)-4H-1,2-oxazole-5-carboxamide has a molecular weight of 584.66 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-5-(tetrazol-2-ylmethyl)-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 10841052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).