3-methoxy-4-(3-methylbutoxy)-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide

C22H26N4O5S — CID 31724259

IUPAC3-methoxy-4-(3-methylbutoxy)-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)CCc2nc(-c3cccs3)no2)ccc1OCCC(C)C
InChIInChI=1S/C22H26N4O5S/c1-14(2)10-11-30-16-7-6-15(13-17(16)29-3)22(28)25-24-19(27)8-9-20-23-21(26-31-20)18-5-4-12-32-18/h4-7,12-14H,8-11H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyNZRNNEWKGHCYMP-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.63
Rot. Bonds10

About 3-methoxy-4-(3-methylbutoxy)-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide

3-methoxy-4-(3-methylbutoxy)-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide (PubChem CID 31724259) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-methoxy-4-(3-methylbutoxy)-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide.

Molecular Properties

Compound Name3-methoxy-4-(3-methylbutoxy)-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide
PubChem CID31724259
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name3-methoxy-4-(3-methylbutoxy)-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)CCc2nc(-c3cccs3)no2)ccc1OCCC(C)C
InChIInChI=1S/C22H26N4O5S/c1-14(2)10-11-30-16-7-6-15(13-17(16)29-3)22(28)25-24-19(27)8-9-20-23-21(26-31-20)18-5-4-12-32-18/h4-7,12-14H,8-11H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyNZRNNEWKGHCYMP-UHFFFAOYSA-N
XLogP3.63
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]-3-methoxy-4-(3-methylbutoxy)benzohydrazide
CID 36758356
3-methoxy-4-(3-methylbutoxy)-N'-(3-thiophen-2-ylpropanoyl)benzohydrazide
CID 24553723
3-methoxy-4-(3-methylbutoxy)-N'-[3-(3-propyl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide
CID 35694034
4-methoxy-N-methyl-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide
CID 87001861
3-chloro-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide
CID 9086680
4-butoxy-3-methoxy-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide
CID 46437778
N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55745979
N-(2-butoxy-5-methoxyphenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 35363903
N-[(3-methoxy-4-propoxyphenyl)methyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 46453947
N-pentan-2-yl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18089543
N'-[3-(3,4-difluorophenyl)propanoyl]-3-methoxy-4-(3-methylbutoxy)benzohydrazide
CID 46547389
N,4-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide
CID 55751216

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(3-methylbutoxy)-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide?
The IUPAC name of 3-methoxy-4-(3-methylbutoxy)-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide (CID 31724259) is 3-methoxy-4-(3-methylbutoxy)-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide.
What is the SMILES notation for 3-methoxy-4-(3-methylbutoxy)-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide?
The canonical SMILES for 3-methoxy-4-(3-methylbutoxy)-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide is COc1cc(C(=O)NNC(=O)CCc2nc(-c3cccs3)no2)ccc1OCCC(C)C.
What is the InChIKey of 3-methoxy-4-(3-methylbutoxy)-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide?
The InChIKey is NZRNNEWKGHCYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-14(2)10-11-30-16-7-6-15(13-17(16)29-3)22(28)25-24-19(27)8-9-20-23-21(26-31-20)18-5-4-12-32-18/h4-7,12-14H,8-11H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 3-methoxy-4-(3-methylbutoxy)-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide?
3-methoxy-4-(3-methylbutoxy)-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide has a molecular weight of 458.54 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(3-methylbutoxy)-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide is sourced from PubChem (CID 31724259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).