N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide

C21H25N3O3S — CID 78804573

IUPACN-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
SMILESCC(CC(=O)NNC(=O)c1cc2c(s1)CCCCC2)NC(=O)c1ccccc1
InChIInChI=1S/C21H25N3O3S/c1-14(22-20(26)15-8-4-2-5-9-15)12-19(25)23-24-21(27)18-13-16-10-6-3-7-11-17(16)28-18/h2,4-5,8-9,13-14H,3,6-7,10-12H2,1H3,(H,22,26)(H,23,25)(H,24,27)
InChIKeyNKFDEJZMOQDLOY-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.99
Rot. Bonds5

About N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide

N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide (PubChem CID 78804573) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
PubChem CID78804573
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
SMILESCC(CC(=O)NNC(=O)c1cc2c(s1)CCCCC2)NC(=O)c1ccccc1
InChIInChI=1S/C21H25N3O3S/c1-14(22-20(26)15-8-4-2-5-9-15)12-19(25)23-24-21(27)18-13-16-10-6-3-7-11-17(16)28-18/h2,4-5,8-9,13-14H,3,6-7,10-12H2,1H3,(H,22,26)(H,23,25)(H,24,27)
InChIKeyNKFDEJZMOQDLOY-UHFFFAOYSA-N
XLogP2.99
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 9301275
N-butan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 60629228
N-[4-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide
CID 134049279
N-(4-hydroxybutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 81047317
N-[(2R)-1-hydroxypropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79027802
1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
CID 27520361
N'-propanoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684415
N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 78800338
N'-[3-(methoxymethyl)benzoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9426553
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N-(4-bromobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 83179713

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide?
The IUPAC name of N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide (CID 78804573) is N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide.
What is the SMILES notation for N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide?
The canonical SMILES for N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide is CC(CC(=O)NNC(=O)c1cc2c(s1)CCCCC2)NC(=O)c1ccccc1.
What is the InChIKey of N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide?
The InChIKey is NKFDEJZMOQDLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-14(22-20(26)15-8-4-2-5-9-15)12-19(25)23-24-21(27)18-13-16-10-6-3-7-11-17(16)28-18/h2,4-5,8-9,13-14H,3,6-7,10-12H2,1H3,(H,22,26)(H,23,25)(H,24,27).
What are the key properties of N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide?
N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide has a molecular weight of 399.52 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide is sourced from PubChem (CID 78804573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).