N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride

C21H25ClN4O3S — CID 44925046

IUPACN-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccccc1[N+](=O)[O-])c1nc2ccc(C)cc2s1.Cl
InChIInChI=1S/C21H24N4O3S.ClH/c1-4-23(5-2)12-13-24(20(26)16-8-6-7-9-18(16)25(27)28)21-22-17-11-10-15(3)14-19(17)29-21;/h6-11,14H,4-5,12-13H2,1-3H3;1H
InChIKeyWBXXVILCQFTVQQ-UHFFFAOYSA-N
MW448.98 g/mol
LogP4.92
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride (PubChem CID 44925046) has the molecular formula C21H25ClN4O3S and a molecular weight of 448.98 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
PubChem CID44925046
Molecular FormulaC21H25ClN4O3S
Molecular Weight448.98 g/mol
Exact Mass448.13
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccccc1[N+](=O)[O-])c1nc2ccc(C)cc2s1.Cl
InChIInChI=1S/C21H24N4O3S.ClH/c1-4-23(5-2)12-13-24(20(26)16-8-6-7-9-18(16)25(27)28)21-22-17-11-10-15(3)14-19(17)29-21;/h6-11,14H,4-5,12-13H2,1-3H3;1H
InChIKeyWBXXVILCQFTVQQ-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-(6-ethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
CID 44925716
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
CID 44925374
N-[2-(diethylamino)ethyl]-2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16896530
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44924983
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride
CID 44925073
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 7511177
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 44922680
2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925644
N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 43959260
5-chloro-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 44925009
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 18563897
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride
CID 44925756

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride (CID 44925046) is N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccccc1[N+](=O)[O-])c1nc2ccc(C)cc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride?
The InChIKey is WBXXVILCQFTVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S.ClH/c1-4-23(5-2)12-13-24(20(26)16-8-6-7-9-18(16)25(27)28)21-22-17-11-10-15(3)14-19(17)29-21;/h6-11,14H,4-5,12-13H2,1-3H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-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-(6-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 44925046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).