N-[3-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-(4-methylphenyl)-3-oxopropyl]acetamide

C17H18BrN3O3S — CID 134049284

IUPACN-[3-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
SMILESCC(=O)NC(CC(=O)NNC(=O)c1ccc(Br)s1)c1ccc(C)cc1
InChIInChI=1S/C17H18BrN3O3S/c1-10-3-5-12(6-4-10)13(19-11(2)22)9-16(23)20-21-17(24)14-7-8-15(18)25-14/h3-8,13H,9H2,1-2H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyKIUVWHVHALGCHS-UHFFFAOYSA-N
MW424.32 g/mol
LogP2.85
Rot. Bonds5

About N-[3-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-(4-methylphenyl)-3-oxopropyl]acetamide

N-[3-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-(4-methylphenyl)-3-oxopropyl]acetamide (PubChem CID 134049284) has the molecular formula C17H18BrN3O3S and a molecular weight of 424.32 g/mol. Its IUPAC name is N-[3-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-(4-methylphenyl)-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
PubChem CID134049284
Molecular FormulaC17H18BrN3O3S
Molecular Weight424.32 g/mol
Exact Mass423.03
IUPAC NameN-[3-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
SMILESCC(=O)NC(CC(=O)NNC(=O)c1ccc(Br)s1)c1ccc(C)cc1
InChIInChI=1S/C17H18BrN3O3S/c1-10-3-5-12(6-4-10)13(19-11(2)22)9-16(23)20-21-17(24)14-7-8-15(18)25-14/h3-8,13H,9H2,1-2H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyKIUVWHVHALGCHS-UHFFFAOYSA-N
XLogP2.85
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 52.85
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-[3-[2-(2-methylbenzoyl)hydrazinyl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 46520523
5-bromo-N'-[3-(4-methylphenyl)propanoyl]thiophene-2-carbohydrazide
CID 31950441
N-[(1R)-3-oxo-1-phenyl-3-[2-(thiophene-2-carbonyl)hydrazinyl]propyl]acetamide
CID 9479293
N-[3-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 51195347
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
3-acetamido-N-(3,5-dimethylphenyl)-3-(4-methylphenyl)propanamide
CID 51195095
3-acetamido-N-(2-bromophenyl)-3-(4-methylphenyl)propanamide
CID 51194779
(2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid
CID 119238260
(3R)-3-acetamido-N-[(1R)-1-cyclopropylethyl]-3-(4-methylphenyl)propanamide
CID 30796495
5-bromo-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]thiophene-2-carboxamide
CID 27362650
5-bromo-N-[2-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 55821937
3-acetamido-3-(4-methylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 51315681

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-(4-methylphenyl)-3-oxopropyl]acetamide?
The IUPAC name of N-[3-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-(4-methylphenyl)-3-oxopropyl]acetamide (CID 134049284) is N-[3-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-(4-methylphenyl)-3-oxopropyl]acetamide.
What is the SMILES notation for N-[3-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-(4-methylphenyl)-3-oxopropyl]acetamide?
The canonical SMILES for N-[3-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-(4-methylphenyl)-3-oxopropyl]acetamide is CC(=O)NC(CC(=O)NNC(=O)c1ccc(Br)s1)c1ccc(C)cc1.
What is the InChIKey of N-[3-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-(4-methylphenyl)-3-oxopropyl]acetamide?
The InChIKey is KIUVWHVHALGCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3S/c1-10-3-5-12(6-4-10)13(19-11(2)22)9-16(23)20-21-17(24)14-7-8-15(18)25-14/h3-8,13H,9H2,1-2H3,(H,19,22)(H,20,23)(H,21,24).
What are the key properties of N-[3-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-(4-methylphenyl)-3-oxopropyl]acetamide?
N-[3-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-(4-methylphenyl)-3-oxopropyl]acetamide has a molecular weight of 424.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-(4-methylphenyl)-3-oxopropyl]acetamide is sourced from PubChem (CID 134049284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).