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

C20H21N3O4S — CID 134051127

IUPACN'-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESCC(C(=O)NNC(=O)c1cc2c(s1)CCCCC2)n1c(=O)oc2ccccc21
InChIInChI=1S/C20H21N3O4S/c1-12(23-14-8-5-6-9-15(14)27-20(23)26)18(24)21-22-19(25)17-11-13-7-3-2-4-10-16(13)28-17/h5-6,8-9,11-12H,2-4,7,10H2,1H3,(H,21,24)(H,22,25)
InChIKeyCKUWEAQDYVEAHR-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.95
Rot. Bonds3

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

N'-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (PubChem CID 134051127) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N'-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
PubChem CID134051127
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN'-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESCC(C(=O)NNC(=O)c1cc2c(s1)CCCCC2)n1c(=O)oc2ccccc21
InChIInChI=1S/C20H21N3O4S/c1-12(23-14-8-5-6-9-15(14)27-20(23)26)18(24)21-22-19(25)17-11-13-7-3-2-4-10-16(13)28-17/h5-6,8-9,11-12H,2-4,7,10H2,1H3,(H,21,24)(H,22,25)
InChIKeyCKUWEAQDYVEAHR-UHFFFAOYSA-N
XLogP2.95
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]propan-2-yl]acetamide
CID 24644258
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9367006
[(2R)-1-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]urea
CID 35431124
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
2-methyl-N-[(2S)-3-methyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 43004218
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
CID 27520361
N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 78804573
N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 30782322
2,4,5-trimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide
CID 35822300
4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 24554073
5-[(2-oxo-1-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide
CID 36583940

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (CID 134051127) is N'-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is CC(C(=O)NNC(=O)c1cc2c(s1)CCCCC2)n1c(=O)oc2ccccc21.
What is the InChIKey of N'-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The InChIKey is CKUWEAQDYVEAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-12(23-14-8-5-6-9-15(14)27-20(23)26)18(24)21-22-19(25)17-11-13-7-3-2-4-10-16(13)28-17/h5-6,8-9,11-12H,2-4,7,10H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N'-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
N'-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide has a molecular weight of 399.47 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 134051127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).