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

C22H24N4O3S — CID 24571671

IUPAC2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide
SMILESCC(Sc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)NC(=O)Nc1ccccc1
InChIInChI=1S/C22H24N4O3S/c1-14(18(27)24-20(28)23-17-8-6-5-7-9-17)30-21-26-25-19(29-21)15-10-12-16(13-11-15)22(2,3)4/h5-14H,1-4H3,(H2,23,24,27,28)
InChIKeyDJOHHAAANZJNBX-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.86
Rot. Bonds5

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

2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide (PubChem CID 24571671) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide
PubChem CID24571671
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide
SMILESCC(Sc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)NC(=O)Nc1ccccc1
InChIInChI=1S/C22H24N4O3S/c1-14(18(27)24-20(28)23-17-8-6-5-7-9-17)30-21-26-25-19(29-21)15-10-12-16(13-11-15)22(2,3)4/h5-14H,1-4H3,(H2,23,24,27,28)
InChIKeyDJOHHAAANZJNBX-UHFFFAOYSA-N
XLogP4.86
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(tert-butylcarbamoyl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 27976356
(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
(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
(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7562782
(2S)-N-carbamoyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 2638577
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide
CID 24500372
(2S)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide
CID 7562787
(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9309041
(2R)-N-(benzylcarbamoyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8553430

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide (CID 24571671) is 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide is CC(Sc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)NC(=O)Nc1ccccc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide?
The InChIKey is DJOHHAAANZJNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-14(18(27)24-20(28)23-17-8-6-5-7-9-17)30-21-26-25-19(29-21)15-10-12-16(13-11-15)22(2,3)4/h5-14H,1-4H3,(H2,23,24,27,28).
What are the key properties of 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide?
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide has a molecular weight of 424.53 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(phenylcarbamoyl)propanamide is sourced from PubChem (CID 24571671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).