N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride

C21H25ClN4O3S — CID 44931026

IUPACN-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
SMILESCc1cc(C)c2nc(N(CCCN(C)C)C(=O)c3cccc([N+](=O)[O-])c3)sc2c1.Cl
InChIInChI=1S/C21H24N4O3S.ClH/c1-14-11-15(2)19-18(12-14)29-21(22-19)24(10-6-9-23(3)4)20(26)16-7-5-8-17(13-16)25(27)28;/h5,7-8,11-13H,6,9-10H2,1-4H3;1H
InChIKeyRKNACEIQQPPEJF-UHFFFAOYSA-N
MW448.98 g/mol
LogP4.84
Rot. Bonds7

About N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride (PubChem CID 44931026) has the molecular formula C21H25ClN4O3S and a molecular weight of 448.98 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
PubChem CID44931026
Molecular FormulaC21H25ClN4O3S
Molecular Weight448.98 g/mol
Exact Mass448.13
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
SMILESCc1cc(C)c2nc(N(CCCN(C)C)C(=O)c3cccc([N+](=O)[O-])c3)sc2c1.Cl
InChIInChI=1S/C21H24N4O3S.ClH/c1-14-11-15(2)19-18(12-14)29-21(22-19)24(10-6-9-23(3)4)20(26)16-7-5-8-17(13-16)25(27)28;/h5,7-8,11-13H,6,9-10H2,1-4H3;1H
InChIKeyRKNACEIQQPPEJF-UHFFFAOYSA-N
XLogP4.84
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 54.84
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-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 7512791
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide
CID 41347706
3-bromo-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41344409
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 7507880
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44925767
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41347642
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride
CID 44932559
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide;hydrochloride
CID 44924539
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 43961512
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
CID 41076545
2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 44930562
4-acetyl-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44924487

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride (CID 44931026) is N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride is Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)c3cccc([N+](=O)[O-])c3)sc2c1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride?
The InChIKey is RKNACEIQQPPEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S.ClH/c1-14-11-15(2)19-18(12-14)29-21(22-19)24(10-6-9-23(3)4)20(26)16-7-5-8-17(13-16)25(27)28;/h5,7-8,11-13H,6,9-10H2,1-4H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride has a molecular weight of 448.98 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 44931026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).