N'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide

C23H26N4O4S — CID 46578398

IUPACN'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESCCOc1ccc(-c2noc(CCC(=O)NNC(=O)c3cc4c(s3)CCCCC4)n2)cc1
InChIInChI=1S/C23H26N4O4S/c1-2-30-17-10-8-15(9-11-17)22-24-21(31-27-22)13-12-20(28)25-26-23(29)19-14-16-6-4-3-5-7-18(16)32-19/h8-11,14H,2-7,12-13H2,1H3,(H,25,28)(H,26,29)
InChIKeyBLUYULXPMHWBPC-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.86
Rot. Bonds7

About N'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide

N'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (PubChem CID 46578398) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is N'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
PubChem CID46578398
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC NameN'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESCCOc1ccc(-c2noc(CCC(=O)NNC(=O)c3cc4c(s3)CCCCC4)n2)cc1
InChIInChI=1S/C23H26N4O4S/c1-2-30-17-10-8-15(9-11-17)22-24-21(31-27-22)13-12-20(28)25-26-23(29)19-14-16-6-4-3-5-7-18(16)32-19/h8-11,14H,2-7,12-13H2,1H3,(H,25,28)(H,26,29)
InChIKeyBLUYULXPMHWBPC-UHFFFAOYSA-N
XLogP3.86
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.86
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

N'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide
CID 39625052
N'-[2-(4-ethoxyphenoxy)acetyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 26872848
N-cycloheptyl-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46586192
5-chloro-N'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-2-hydroxybenzohydrazide
CID 55585823
5-methyl-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 55488635
N'-[2-(4-methoxyphenoxy)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 24643149
(5S)-5-methyl-N'-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9090710
N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100706500
N'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
CID 46578336
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-enylpropanamide
CID 46586148
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 37266459
3-[[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]benzamide
CID 32637808

Frequently Asked Questions

What is the IUPAC name of N'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (CID 46578398) is N'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is CCOc1ccc(-c2noc(CCC(=O)NNC(=O)c3cc4c(s3)CCCCC4)n2)cc1.
What is the InChIKey of N'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The InChIKey is BLUYULXPMHWBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-2-30-17-10-8-15(9-11-17)22-24-21(31-27-22)13-12-20(28)25-26-23(29)19-14-16-6-4-3-5-7-18(16)32-19/h8-11,14H,2-7,12-13H2,1H3,(H,25,28)(H,26,29).
What are the key properties of N'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
N'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide has a molecular weight of 454.55 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 46578398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).