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

C19H18N4O3S — CID 9092551

IUPACN'-[4-(1,3,4-oxadiazol-2-yl)benzoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESO=C(NNC(=O)c1cc2c(s1)CCCCC2)c1ccc(-c2nnco2)cc1
InChIInChI=1S/C19H18N4O3S/c24-17(12-6-8-13(9-7-12)19-23-20-11-26-19)21-22-18(25)16-10-14-4-2-1-3-5-15(14)27-16/h6-11H,1-5H2,(H,21,24)(H,22,25)
InChIKeyBVLLDJSIYZBFBO-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.14
Rot. Bonds3

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

N'-[4-(1,3,4-oxadiazol-2-yl)benzoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (PubChem CID 9092551) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is N'-[4-(1,3,4-oxadiazol-2-yl)benzoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(1,3,4-oxadiazol-2-yl)benzoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
PubChem CID9092551
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC NameN'-[4-(1,3,4-oxadiazol-2-yl)benzoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESO=C(NNC(=O)c1cc2c(s1)CCCCC2)c1ccc(-c2nnco2)cc1
InChIInChI=1S/C19H18N4O3S/c24-17(12-6-8-13(9-7-12)19-23-20-11-26-19)21-22-18(25)16-10-14-4-2-1-3-5-15(14)27-16/h6-11H,1-5H2,(H,21,24)(H,22,25)
InChIKeyBVLLDJSIYZBFBO-UHFFFAOYSA-N
XLogP3.14
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-methyl-N'-[4-(1,3,4-oxadiazol-2-yl)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9090699
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N'-(4-fluorobenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 7946141
N'-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 36703614
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-6-(trifluoromethyl)pyridine-3-carbohydrazide
CID 35431349
4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide
CID 55349373
N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide
CID 17470852
N-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 31846647
1-oxido-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridin-1-ium-3-carbohydrazide
CID 27164726
N'-[2-(5-phenyltetrazol-2-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9274630
N'-(5-methylthiophene-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845773

Frequently Asked Questions

What is the IUPAC name of N'-[4-(1,3,4-oxadiazol-2-yl)benzoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-[4-(1,3,4-oxadiazol-2-yl)benzoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (CID 9092551) is N'-[4-(1,3,4-oxadiazol-2-yl)benzoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[4-(1,3,4-oxadiazol-2-yl)benzoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[4-(1,3,4-oxadiazol-2-yl)benzoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is O=C(NNC(=O)c1cc2c(s1)CCCCC2)c1ccc(-c2nnco2)cc1.
What is the InChIKey of N'-[4-(1,3,4-oxadiazol-2-yl)benzoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The InChIKey is BVLLDJSIYZBFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c24-17(12-6-8-13(9-7-12)19-23-20-11-26-19)21-22-18(25)16-10-14-4-2-1-3-5-15(14)27-16/h6-11H,1-5H2,(H,21,24)(H,22,25).
What are the key properties of N'-[4-(1,3,4-oxadiazol-2-yl)benzoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
N'-[4-(1,3,4-oxadiazol-2-yl)benzoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide has a molecular weight of 382.45 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1,3,4-oxadiazol-2-yl)benzoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 9092551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).