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

About 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

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 (PubChem CID 24554073) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	24554073
Molecular Formula	C22H26FN3O3S
Molecular Weight	431.53 g/mol
Exact Mass	431.17
IUPAC Name	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
SMILES	CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)c1cc2c(s1)CCCCC2
InChI	InChI=1S/C22H26FN3O3S/c1-13(2)19(24-20(27)14-8-10-16(23)11-9-14)22(29)26-25-21(28)18-12-15-6-4-3-5-7-17(15)30-18/h8-13,19H,3-7H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)/t19-/m0/s1
InChIKey	GJRPZZWBZBDYGS-IBGZPJMESA-N
XLogP	3.37
TPSA	87.30 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.53
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)c1cc2c(s1)CCCCC2.

What is the InChIKey of 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?

The InChIKey is GJRPZZWBZBDYGS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26FN3O3S/c1-13(2)19(24-20(27)14-8-10-16(23)11-9-14)22(29)26-25-21(28)18-12-15-6-4-3-5-7-17(15)30-18/h8-13,19H,3-7H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)/t19-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 431.53 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 24554073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).