N-methyl-N-(4-propan-2-ylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide

C20H19N3O3S3 — CID 20934026

IUPACN-methyl-N-(4-propan-2-ylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
SMILESCC(C)c1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C20H19N3O3S3/c1-13(2)14-6-8-15(9-7-14)23(3)29(24,25)17-10-12-28-18(17)20-21-19(22-26-20)16-5-4-11-27-16/h4-13H,1-3H3
InChIKeyYEVSFWLDNAVUGI-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.48
Rot. Bonds6

About N-methyl-N-(4-propan-2-ylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide

N-methyl-N-(4-propan-2-ylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide (PubChem CID 20934026) has the molecular formula C20H19N3O3S3 and a molecular weight of 445.59 g/mol. Its IUPAC name is N-methyl-N-(4-propan-2-ylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-(4-propan-2-ylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
PubChem CID20934026
Molecular FormulaC20H19N3O3S3
Molecular Weight445.59 g/mol
Exact Mass445.06
IUPAC NameN-methyl-N-(4-propan-2-ylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
SMILESCC(C)c1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C20H19N3O3S3/c1-13(2)14-6-8-15(9-7-14)23(3)29(24,25)17-10-12-28-18(17)20-21-19(22-26-20)16-5-4-11-27-16/h4-13H,1-3H3
InChIKeyYEVSFWLDNAVUGI-UHFFFAOYSA-N
XLogP5.48
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(4-propan-2-ylphenyl)thiophene-3-sulfonamide
CID 53077432
N-(4-fluorophenyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 27375148
N-(4-chlorophenyl)-N-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 30850188
N-(4-fluorophenyl)-N-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 27375494
N-(4-fluorophenyl)-N-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 27375490
2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)-N-methylthiophene-3-sulfonamide
CID 30850192
N-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
CID 53077475
N-(3,4-dimethoxyphenyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 53077450
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375451
N-(3-chloro-4-methoxyphenyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 27375524
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide
CID 53077452
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375708

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-propan-2-ylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide?
The IUPAC name of N-methyl-N-(4-propan-2-ylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide (CID 20934026) is N-methyl-N-(4-propan-2-ylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide.
What is the SMILES notation for N-methyl-N-(4-propan-2-ylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide?
The canonical SMILES for N-methyl-N-(4-propan-2-ylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide is CC(C)c1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccs3)no2)cc1.
What is the InChIKey of N-methyl-N-(4-propan-2-ylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide?
The InChIKey is YEVSFWLDNAVUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S3/c1-13(2)14-6-8-15(9-7-14)23(3)29(24,25)17-10-12-28-18(17)20-21-19(22-26-20)16-5-4-11-27-16/h4-13H,1-3H3.
What are the key properties of N-methyl-N-(4-propan-2-ylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide?
N-methyl-N-(4-propan-2-ylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide has a molecular weight of 445.59 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-propan-2-ylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide is sourced from PubChem (CID 20934026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).