5-methyl-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

C20H21N5O3S — CID 55488635

IUPAC5-methyl-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCC1CCc2sc(C(=O)NNC(=O)CCc3nc(-c4ccncc4)no3)cc2C1
InChIInChI=1S/C20H21N5O3S/c1-12-2-3-15-14(10-12)11-16(29-15)20(27)24-23-17(26)4-5-18-22-19(25-28-18)13-6-8-21-9-7-13/h6-9,11-12H,2-5,10H2,1H3,(H,23,26)(H,24,27)
InChIKeyPUVZIWUFWSJESI-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.71
Rot. Bonds5

About 5-methyl-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

5-methyl-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 55488635) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 5-methyl-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-methyl-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID55488635
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name5-methyl-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCC1CCc2sc(C(=O)NNC(=O)CCc3nc(-c4ccncc4)no3)cc2C1
InChIInChI=1S/C20H21N5O3S/c1-12-2-3-15-14(10-12)11-16(29-15)20(27)24-23-17(26)4-5-18-22-19(25-28-18)13-6-8-21-9-7-13/h6-9,11-12H,2-5,10H2,1H3,(H,23,26)(H,24,27)
InChIKeyPUVZIWUFWSJESI-UHFFFAOYSA-N
XLogP2.71
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.71
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

(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-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 46578398
4-chloro-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide
CID 41467160
(5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2437859
N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 35251228
3-ethyl-5-methyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide
CID 9153120
N-[4-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide
CID 42917643
N-(5-methyl-1,2-oxazol-3-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 31340196
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 98438479
N-methylsulfonyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 146154109
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide;dihydrochloride
CID 119573306
3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-N'-(2,4,6-trichlorophenyl)propanehydrazide
CID 41466930

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 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) is 5-methyl-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 5-methyl-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 5-methyl-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is CC1CCc2sc(C(=O)NNC(=O)CCc3nc(-c4ccncc4)no3)cc2C1.
What is the InChIKey of 5-methyl-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is PUVZIWUFWSJESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-12-2-3-15-14(10-12)11-16(29-15)20(27)24-23-17(26)4-5-18-22-19(25-28-18)13-6-8-21-9-7-13/h6-9,11-12H,2-5,10H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 5-methyl-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
5-methyl-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 411.49 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 55488635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).