N-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide

C22H21ClN4O4S — CID 112767234

IUPACN-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide
SMILESCC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1ncc(Cc2ccccc2)s1
InChIInChI=1S/C22H21ClN4O4S/c1-13(2)19(25-20(28)17-9-8-15(27(30)31)11-18(17)23)21(29)26-22-24-12-16(32-22)10-14-6-4-3-5-7-14/h3-9,11-13,19H,10H2,1-2H3,(H,25,28)(H,24,26,29)
InChIKeyGUUJGIUCAPPZNG-UHFFFAOYSA-N
MW472.95 g/mol
LogP4.69
Rot. Bonds8

About N-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide

N-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide (PubChem CID 112767234) has the molecular formula C22H21ClN4O4S and a molecular weight of 472.95 g/mol. Its IUPAC name is N-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide
PubChem CID112767234
Molecular FormulaC22H21ClN4O4S
Molecular Weight472.95 g/mol
Exact Mass472.10
IUPAC NameN-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide
SMILESCC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1ncc(Cc2ccccc2)s1
InChIInChI=1S/C22H21ClN4O4S/c1-13(2)19(25-20(28)17-9-8-15(27(30)31)11-18(17)23)21(29)26-22-24-12-16(32-22)10-14-6-4-3-5-7-14/h3-9,11-13,19H,10H2,1-2H3,(H,25,28)(H,24,26,29)
InChIKeyGUUJGIUCAPPZNG-UHFFFAOYSA-N
XLogP4.69
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.69
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-N-[1-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55384705
2-chloro-N-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112764895
N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119498130
2-chloro-N-[1-(2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 78777753
2-chloro-N-[(2S)-3-methyl-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55944699
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
2-chloro-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55937138
2-chloro-N-[(2S)-1-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 24575713
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride
CID 119507952
N-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 723009
3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid
CID 119249634
2-chloro-N-[1-[[6-(diethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55784309

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide?
The IUPAC name of N-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide (CID 112767234) is N-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide.
What is the SMILES notation for N-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide?
The canonical SMILES for N-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide is CC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1ncc(Cc2ccccc2)s1.
What is the InChIKey of N-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide?
The InChIKey is GUUJGIUCAPPZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4S/c1-13(2)19(25-20(28)17-9-8-15(27(30)31)11-18(17)23)21(29)26-22-24-12-16(32-22)10-14-6-4-3-5-7-14/h3-9,11-13,19H,10H2,1-2H3,(H,25,28)(H,24,26,29).
What are the key properties of N-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide?
N-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide has a molecular weight of 472.95 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide is sourced from PubChem (CID 112767234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).