N-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide

C22H16N4O4S — CID 99148440

IUPACN-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1nc(-c2cccc3ccccc23)cs1
InChIInChI=1S/C22H16N4O4S/c27-20(12-23-21(28)15-7-3-8-16(11-15)26(29)30)25-22-24-19(13-31-22)18-10-4-6-14-5-1-2-9-17(14)18/h1-11,13H,12H2,(H,23,28)(H,24,25,27)
InChIKeyCUUJPEKPFOMVKD-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.24
Rot. Bonds6

About N-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 99148440) has the molecular formula C22H16N4O4S and a molecular weight of 432.46 g/mol. Its IUPAC name is N-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID99148440
Molecular FormulaC22H16N4O4S
Molecular Weight432.46 g/mol
Exact Mass432.09
IUPAC NameN-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1nc(-c2cccc3ccccc23)cs1
InChIInChI=1S/C22H16N4O4S/c27-20(12-23-21(28)15-7-3-8-16(11-15)26(29)30)25-22-24-19(13-31-22)18-10-4-6-14-5-1-2-9-17(14)18/h1-11,13H,12H2,(H,23,28)(H,24,25,27)
InChIKeyCUUJPEKPFOMVKD-UHFFFAOYSA-N
XLogP4.24
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.24
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

N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 4117062
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 2123578
N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2,4-dinitrobenzamide
CID 3648030
N-[2-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 24575875
5-bromo-N-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]furan-2-carboxamide
CID 60589558
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 3331893
3-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 4158043
3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide
CID 2303553
3-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]benzamide
CID 18267450
N-[2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-chlorobenzamide
CID 112799500
N-[2-[[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 71901306
N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 2671468

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide (CID 99148440) is N-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide is O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1nc(-c2cccc3ccccc23)cs1.
What is the InChIKey of N-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is CUUJPEKPFOMVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4S/c27-20(12-23-21(28)15-7-3-8-16(11-15)26(29)30)25-22-24-19(13-31-22)18-10-4-6-14-5-1-2-9-17(14)18/h1-11,13H,12H2,(H,23,28)(H,24,25,27).
What are the key properties of N-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 432.46 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 99148440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).