2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide

C21H24N4O4S2 — CID 24500372

IUPAC2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide
SMILESCC(Sc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C21H24N4O4S2/c1-13(18(26)23-16-6-5-7-17(12-16)31(22,27)28)30-20-25-24-19(29-20)14-8-10-15(11-9-14)21(2,3)4/h5-13H,1-4H3,(H,23,26)(H2,22,27,28)
InChIKeyGOMALHYZOZLUKU-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.80
Rot. Bonds6

About 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide

2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide (PubChem CID 24500372) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide
PubChem CID24500372
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC Name2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide
SMILESCC(Sc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C21H24N4O4S2/c1-13(18(26)23-16-6-5-7-17(12-16)31(22,27)28)30-20-25-24-19(29-20)14-8-10-15(11-9-14)21(2,3)4/h5-13H,1-4H3,(H,23,26)(H2,22,27,28)
InChIKeyGOMALHYZOZLUKU-UHFFFAOYSA-N
XLogP3.80
TPSA128.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 7562774
(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 9308976
(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7562766
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide
CID 24571671
(2S)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-carbamoylpropanamide
CID 7562806
(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-carbamoylpropanamide
CID 7562807
(2S)-N-(3-chlorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7556659
N-(3-fluorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78722375
(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9309041
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-sulfamoylphenyl)propanamide
CID 46620208
(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7562782
2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide
CID 45355207

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide (CID 24500372) is 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide is CC(Sc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide?
The InChIKey is GOMALHYZOZLUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-13(18(26)23-16-6-5-7-17(12-16)31(22,27)28)30-20-25-24-19(29-20)14-8-10-15(11-9-14)21(2,3)4/h5-13H,1-4H3,(H,23,26)(H2,22,27,28).
What are the key properties of 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide?
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide has a molecular weight of 460.58 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide is sourced from PubChem (CID 24500372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).