2-chloro-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]-4-nitrobenzamide

C21H19ClN4O4S — CID 112764361

IUPAC2-chloro-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]-4-nitrobenzamide
SMILESCC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1ccc(-c2nccs2)cc1
InChIInChI=1S/C21H19ClN4O4S/c1-12(2)18(25-19(27)16-8-7-15(26(29)30)11-17(16)22)20(28)24-14-5-3-13(4-6-14)21-23-9-10-31-21/h3-12,18H,1-2H3,(H,24,28)(H,25,27)
InChIKeyAJBZJJRKZAMHIZ-UHFFFAOYSA-N
MW458.93 g/mol
LogP4.76
Rot. Bonds7

About 2-chloro-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]-4-nitrobenzamide

2-chloro-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]-4-nitrobenzamide (PubChem CID 112764361) has the molecular formula C21H19ClN4O4S and a molecular weight of 458.93 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]-4-nitrobenzamide
PubChem CID112764361
Molecular FormulaC21H19ClN4O4S
Molecular Weight458.93 g/mol
Exact Mass458.08
IUPAC Name2-chloro-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]-4-nitrobenzamide
SMILESCC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1ccc(-c2nccs2)cc1
InChIInChI=1S/C21H19ClN4O4S/c1-12(2)18(25-19(27)16-8-7-15(26(29)30)11-17(16)22)20(28)24-14-5-3-13(4-6-14)21-23-9-10-31-21/h3-12,18H,1-2H3,(H,24,28)(H,25,27)
InChIKeyAJBZJJRKZAMHIZ-UHFFFAOYSA-N
XLogP4.76
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-nitro-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 8795566
2-chloro-N-[1-[[6-(diethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55784309
4-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]benzamide
CID 55943190
2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide
CID 74651230
2-chloro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 37040342
2-chloro-N-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112764895
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
2-chloro-N-[3-methyl-1-oxo-1-[(2-oxochromen-6-yl)amino]butan-2-yl]-4-nitrobenzamide
CID 55979322
2-chloro-N-[(2R)-3-methyl-1-[(1-methylpyrazol-3-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 31845013
2-chloro-N-[1-(2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 78777753
N-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide
CID 112767234
N-[1-(3-aminopropylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119407661

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]-4-nitrobenzamide (CID 112764361) is 2-chloro-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]-4-nitrobenzamide is CC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1ccc(-c2nccs2)cc1.
What is the InChIKey of 2-chloro-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]-4-nitrobenzamide?
The InChIKey is AJBZJJRKZAMHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S/c1-12(2)18(25-19(27)16-8-7-15(26(29)30)11-17(16)22)20(28)24-14-5-3-13(4-6-14)21-23-9-10-31-21/h3-12,18H,1-2H3,(H,24,28)(H,25,27).
What are the key properties of 2-chloro-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]-4-nitrobenzamide?
2-chloro-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]-4-nitrobenzamide has a molecular weight of 458.93 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 112764361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).