N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-4-tert-butylbenzamide

C19H22BrN3O3S — CID 35187078

IUPACN-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-4-tert-butylbenzamide
SMILESC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NNC(=O)c1ccc(Br)s1
InChIInChI=1S/C19H22BrN3O3S/c1-11(16(24)22-23-18(26)14-9-10-15(20)27-14)21-17(25)12-5-7-13(8-6-12)19(2,3)4/h5-11H,1-4H3,(H,21,25)(H,22,24)(H,23,26)/t11-/m0/s1
InChIKeySMUPTBHEMYPCMT-NSHDSACASA-N
MW452.37 g/mol
LogP3.39
Rot. Bonds4

About N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-4-tert-butylbenzamide

N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-4-tert-butylbenzamide (PubChem CID 35187078) has the molecular formula C19H22BrN3O3S and a molecular weight of 452.37 g/mol. Its IUPAC name is N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-4-tert-butylbenzamide
PubChem CID35187078
Molecular FormulaC19H22BrN3O3S
Molecular Weight452.37 g/mol
Exact Mass451.06
IUPAC NameN-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-4-tert-butylbenzamide
SMILESC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NNC(=O)c1ccc(Br)s1
InChIInChI=1S/C19H22BrN3O3S/c1-11(16(24)22-23-18(26)14-9-10-15(20)27-14)21-17(25)12-5-7-13(8-6-12)19(2,3)4/h5-11H,1-4H3,(H,21,25)(H,22,24)(H,23,26)/t11-/m0/s1
InChIKeySMUPTBHEMYPCMT-NSHDSACASA-N
XLogP3.39
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 53.39
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

5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 94193223
5-bromo-N-[1-[[2-(4-bromophenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55848136
N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 31728604
5-bromo-N-(3-oxobutan-2-yl)thiophene-2-carboxamide
CID 64997082
2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2-methylbutanoic acid
CID 119199151
N-[1-[(1-amino-2,3-dimethylbutan-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide;hydrochloride
CID 119608372
N-[4-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide
CID 134049279
5-bromo-N'-(4-methoxybenzoyl)thiophene-2-carbohydrazide
CID 26662523
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide;hydrochloride
CID 119384927
5-bromo-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55832847
N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 31728650
4-tert-butyl-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 8750199

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-4-tert-butylbenzamide (CID 35187078) is N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-4-tert-butylbenzamide is C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NNC(=O)c1ccc(Br)s1.
What is the InChIKey of N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-4-tert-butylbenzamide?
The InChIKey is SMUPTBHEMYPCMT-NSHDSACASA-N. The full InChI is InChI=1S/C19H22BrN3O3S/c1-11(16(24)22-23-18(26)14-9-10-15(20)27-14)21-17(25)12-5-7-13(8-6-12)19(2,3)4/h5-11H,1-4H3,(H,21,25)(H,22,24)(H,23,26)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-4-tert-butylbenzamide?
N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-4-tert-butylbenzamide has a molecular weight of 452.37 g/mol, XLogP of 3.39, 4 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]-1-oxopropan-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 35187078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).