N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

C18H20BrN3O3S — CID 31728650

IUPACN-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H](C(=O)NNC(=O)c2ccc(Br)s2)C(C)C)c1
InChIInChI=1S/C18H20BrN3O3S/c1-10(2)15(20-16(23)12-6-4-5-11(3)9-12)18(25)22-21-17(24)13-7-8-14(19)26-13/h4-10,15H,1-3H3,(H,20,23)(H,21,24)(H,22,25)/t15-/m0/s1
InChIKeyCDECYMFIWCDBKJ-HNNXBMFYSA-N
MW438.35 g/mol
LogP3.03
Rot. Bonds5

About N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 31728650) has the molecular formula C18H20BrN3O3S and a molecular weight of 438.35 g/mol. Its IUPAC name is N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID31728650
Molecular FormulaC18H20BrN3O3S
Molecular Weight438.35 g/mol
Exact Mass437.04
IUPAC NameN-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H](C(=O)NNC(=O)c2ccc(Br)s2)C(C)C)c1
InChIInChI=1S/C18H20BrN3O3S/c1-10(2)15(20-16(23)12-6-4-5-11(3)9-12)18(25)22-21-17(24)13-7-8-14(19)26-13/h4-10,15H,1-3H3,(H,20,23)(H,21,24)(H,22,25)/t15-/m0/s1
InChIKeyCDECYMFIWCDBKJ-HNNXBMFYSA-N
XLogP3.03
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide 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

3-methyl-N-[3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 3919452
N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 31728604
3-methyl-N-[3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51148319
N-[1-(2,5-dibromoanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55611381
N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 78856876
(5-bromothiophen-2-yl)-(3-methylphenyl)methanone
CID 61101862
N-[1-[(3-amino-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119997662
3-methyl-N-[(2R)-3-methyl-1-[2-[4-(4-methylphenyl)sulfonylphenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 30825059
3-methyl-N-[3-methyl-1-[2-[4-(4-methylphenyl)sulfonylphenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 24686949
3-methyl-N-[3-methyl-1-[2-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 120828073
N-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 134019283
N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55335504

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 31728650) is N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@H](C(=O)NNC(=O)c2ccc(Br)s2)C(C)C)c1.
What is the InChIKey of N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is CDECYMFIWCDBKJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20BrN3O3S/c1-10(2)15(20-16(23)12-6-4-5-11(3)9-12)18(25)22-21-17(24)13-7-8-14(19)26-13/h4-10,15H,1-3H3,(H,20,23)(H,21,24)(H,22,25)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 438.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 31728650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).