N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide

C21H24N4O4S — CID 43961190

IUPACN-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
SMILESCCOc1ccc2nc(N(CCN(C)C)C(=O)c3cccc([N+](=O)[O-])c3C)sc2c1
InChIInChI=1S/C21H24N4O4S/c1-5-29-15-9-10-17-19(13-15)30-21(22-17)24(12-11-23(3)4)20(26)16-7-6-8-18(14(16)2)25(27)28/h6-10,13H,5,11-12H2,1-4H3
InChIKeyNDRIEZQNKMMWNB-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.12
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide

N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide (PubChem CID 43961190) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
PubChem CID43961190
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
SMILESCCOc1ccc2nc(N(CCN(C)C)C(=O)c3cccc([N+](=O)[O-])c3C)sc2c1
InChIInChI=1S/C21H24N4O4S/c1-5-29-15-9-10-17-19(13-15)30-21(22-17)24(12-11-23(3)4)20(26)16-7-6-8-18(14(16)2)25(27)28/h6-10,13H,5,11-12H2,1-4H3
InChIKeyNDRIEZQNKMMWNB-UHFFFAOYSA-N
XLogP4.12
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44923033
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride
CID 44923029
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride
CID 44923124
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40983020
2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride
CID 18563734
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
CID 43961200
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1H-indole-3-carboxamide
CID 43961841
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 44922680
2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7507376
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512091
N-[2-(dimethylamino)ethyl]-3,4-diethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43961088
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 41345001

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide (CID 43961190) is N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide is CCOc1ccc2nc(N(CCN(C)C)C(=O)c3cccc([N+](=O)[O-])c3C)sc2c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide?
The InChIKey is NDRIEZQNKMMWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-5-29-15-9-10-17-19(13-15)30-21(22-17)24(12-11-23(3)4)20(26)16-7-6-8-18(14(16)2)25(27)28/h6-10,13H,5,11-12H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide?
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide has a molecular weight of 428.51 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 43961190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).