5-bromo-N-[1-oxo-1-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]propan-2-yl]thiophene-2-carboxamide

C19H22BrN3O3S — CID 55833804

IUPAC5-bromo-N-[1-oxo-1-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]propan-2-yl]thiophene-2-carboxamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)C(C)NC(=O)c2ccc(Br)s2)c(C)c1
InChIInChI=1S/C19H22BrN3O3S/c1-10-7-11(2)17(12(3)8-10)23-16(24)9-21-18(25)13(4)22-19(26)14-5-6-15(20)27-14/h5-8,13H,9H2,1-4H3,(H,21,25)(H,22,26)(H,23,24)
InChIKeyYITLZQDPLIOQSZ-UHFFFAOYSA-N
MW452.37 g/mol
LogP3.31
Rot. Bonds6

About 5-bromo-N-[1-oxo-1-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]propan-2-yl]thiophene-2-carboxamide

5-bromo-N-[1-oxo-1-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]propan-2-yl]thiophene-2-carboxamide (PubChem CID 55833804) has the molecular formula C19H22BrN3O3S and a molecular weight of 452.37 g/mol. Its IUPAC name is 5-bromo-N-[1-oxo-1-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]propan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-oxo-1-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]propan-2-yl]thiophene-2-carboxamide
PubChem CID55833804
Molecular FormulaC19H22BrN3O3S
Molecular Weight452.37 g/mol
Exact Mass451.06
IUPAC Name5-bromo-N-[1-oxo-1-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]propan-2-yl]thiophene-2-carboxamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)C(C)NC(=O)c2ccc(Br)s2)c(C)c1
InChIInChI=1S/C19H22BrN3O3S/c1-10-7-11(2)17(12(3)8-10)23-16(24)9-21-18(25)13(4)22-19(26)14-5-6-15(20)27-14/h5-8,13H,9H2,1-4H3,(H,21,25)(H,22,26)(H,23,24)
InChIKeyYITLZQDPLIOQSZ-UHFFFAOYSA-N
XLogP3.31
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-bromo-N-[1-oxo-1-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]propan-2-yl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide;hydrochloride
CID 119384927
5-acetyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]thiophene-2-carboxamide
CID 30795869
5-bromo-N-[1-[2-(methylamino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide;hydrochloride
CID 120827801
methyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate
CID 47337781
5-bromo-N-[(2S)-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide
CID 95778028
N-[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 78771996
5-bromo-N-(3-oxobutan-2-yl)thiophene-2-carboxamide
CID 64997082
(2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid
CID 119193926
5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 94193223
N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51164289
5-bromo-N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55946496
5-bromo-N-[1-[3-(2-methylpropoxy)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55865383

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-oxo-1-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]propan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-oxo-1-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]propan-2-yl]thiophene-2-carboxamide (CID 55833804) is 5-bromo-N-[1-oxo-1-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]propan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-oxo-1-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]propan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-oxo-1-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]propan-2-yl]thiophene-2-carboxamide is Cc1cc(C)c(NC(=O)CNC(=O)C(C)NC(=O)c2ccc(Br)s2)c(C)c1.
What is the InChIKey of 5-bromo-N-[1-oxo-1-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]propan-2-yl]thiophene-2-carboxamide?
The InChIKey is YITLZQDPLIOQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O3S/c1-10-7-11(2)17(12(3)8-10)23-16(24)9-21-18(25)13(4)22-19(26)14-5-6-15(20)27-14/h5-8,13H,9H2,1-4H3,(H,21,25)(H,22,26)(H,23,24).
What are the key properties of 5-bromo-N-[1-oxo-1-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]propan-2-yl]thiophene-2-carboxamide?
5-bromo-N-[1-oxo-1-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]propan-2-yl]thiophene-2-carboxamide has a molecular weight of 452.37 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-oxo-1-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]propan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 55833804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).