N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride

C21H25ClN4O3S — CID 44925767

IUPACN-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc2c(C)cccc2s1.Cl
InChIInChI=1S/C21H24N4O3S.ClH/c1-4-23(5-2)12-13-24(20(26)16-9-7-10-17(14-16)25(27)28)21-22-19-15(3)8-6-11-18(19)29-21;/h6-11,14H,4-5,12-13H2,1-3H3;1H
InChIKeyIKJLATPADAWEFO-UHFFFAOYSA-N
MW448.98 g/mol
LogP4.92
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride (PubChem CID 44925767) has the molecular formula C21H25ClN4O3S and a molecular weight of 448.98 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
PubChem CID44925767
Molecular FormulaC21H25ClN4O3S
Molecular Weight448.98 g/mol
Exact Mass448.13
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc2c(C)cccc2s1.Cl
InChIInChI=1S/C21H24N4O3S.ClH/c1-4-23(5-2)12-13-24(20(26)16-9-7-10-17(14-16)25(27)28)21-22-19-15(3)8-6-11-18(19)29-21;/h6-11,14H,4-5,12-13H2,1-3H3;1H
InChIKeyIKJLATPADAWEFO-UHFFFAOYSA-N
XLogP4.92
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 54.92
H-Bond Donors ≤ 50
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-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44926734
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide chloride
CID 53351275
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44924983
4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925772
N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925768
N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44931026
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 44928155
N-[2-(diethylamino)ethyl]-3,5-dimethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7511473
N-[2-(diethylamino)ethyl]-2-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7511493
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026996
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 74757576
N-[2-(diethylamino)ethyl]-4-ethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925835

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride (CID 44925767) is N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc2c(C)cccc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride?
The InChIKey is IKJLATPADAWEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S.ClH/c1-4-23(5-2)12-13-24(20(26)16-9-7-10-17(14-16)25(27)28)21-22-19-15(3)8-6-11-18(19)29-21;/h6-11,14H,4-5,12-13H2,1-3H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride has a molecular weight of 448.98 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 44925767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).