N'-[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4-methylbenzohydrazide

C20H20N4O4S — CID 3135065

IUPACN'-[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4-methylbenzohydrazide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)NNC(=O)c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C20H20N4O4S/c1-12-4-6-14(7-5-12)18(26)22-21-17(25)13(2)29-20-24-23-19(28-20)15-8-10-16(27-3)11-9-15/h4-11,13H,1-3H3,(H,21,25)(H,22,26)
InChIKeyRDGIHWSDRTVXGL-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.00
Rot. Bonds6

About N'-[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4-methylbenzohydrazide

N'-[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4-methylbenzohydrazide (PubChem CID 3135065) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is N'-[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4-methylbenzohydrazide
PubChem CID3135065
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC NameN'-[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4-methylbenzohydrazide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)NNC(=O)c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C20H20N4O4S/c1-12-4-6-14(7-5-12)18(26)22-21-17(25)13(2)29-20-24-23-19(28-20)15-8-10-16(27-3)11-9-15/h4-11,13H,1-3H3,(H,21,25)(H,22,26)
InChIKeyRDGIHWSDRTVXGL-UHFFFAOYSA-N
XLogP3.00
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7556826
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7241900
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 4876781
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 6472531
(2S)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 2579369
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7300720
(2S)-1-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 2408322
1-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 3890466
(2S)-N-(2-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 2633664
N-carbamoyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 4825431
(2R)-N-(2-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7556784
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 7300658

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4-methylbenzohydrazide?
The IUPAC name of N'-[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4-methylbenzohydrazide (CID 3135065) is N'-[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4-methylbenzohydrazide.
What is the SMILES notation for N'-[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4-methylbenzohydrazide?
The canonical SMILES for N'-[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4-methylbenzohydrazide is COc1ccc(-c2nnc(SC(C)C(=O)NNC(=O)c3ccc(C)cc3)o2)cc1.
What is the InChIKey of N'-[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4-methylbenzohydrazide?
The InChIKey is RDGIHWSDRTVXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-12-4-6-14(7-5-12)18(26)22-21-17(25)13(2)29-20-24-23-19(28-20)15-8-10-16(27-3)11-9-15/h4-11,13H,1-3H3,(H,21,25)(H,22,26).
What are the key properties of N'-[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4-methylbenzohydrazide?
N'-[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4-methylbenzohydrazide has a molecular weight of 412.47 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4-methylbenzohydrazide is sourced from PubChem (CID 3135065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).