N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride

C23H25ClN4O2S — CID 44909844

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
SMILESCOc1ccc(C(=O)N(CCCn2ccnc2)c2nc3c(C)c(C)ccc3s2)cc1.Cl
InChIInChI=1S/C23H24N4O2S.ClH/c1-16-5-10-20-21(17(16)2)25-23(30-20)27(13-4-12-26-14-11-24-15-26)22(28)18-6-8-19(29-3)9-7-18;/h5-11,14-15H,4,12-13H2,1-3H3;1H
InChIKeyNOQAKPJOTVYKAD-UHFFFAOYSA-N
MW457.00 g/mol
LogP5.28
Rot. Bonds7

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride (PubChem CID 44909844) has the molecular formula C23H25ClN4O2S and a molecular weight of 457.00 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
PubChem CID44909844
Molecular FormulaC23H25ClN4O2S
Molecular Weight457.00 g/mol
Exact Mass456.14
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
SMILESCOc1ccc(C(=O)N(CCCn2ccnc2)c2nc3c(C)c(C)ccc3s2)cc1.Cl
InChIInChI=1S/C23H24N4O2S.ClH/c1-16-5-10-20-21(17(16)2)25-23(30-20)27(13-4-12-26-14-11-24-15-26)22(28)18-6-8-19(29-3)9-7-18;/h5-11,14-15H,4,12-13H2,1-3H3;1H
InChIKeyNOQAKPJOTVYKAD-UHFFFAOYSA-N
XLogP5.28
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.00
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
CID 44909900
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride
CID 44926742
4-tert-butyl-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44909237
methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride
CID 44908448
N-(3-imidazol-1-ylpropyl)-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44909209
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,4-dimethoxybenzamide;hydrochloride
CID 44910038
N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44908628
N-(3-imidazol-1-ylpropyl)-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44908562
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 73452705
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide
CID 16824243
N-(1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,5-dimethoxybenzamide
CID 18589785
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-phenylbenzamide;hydrochloride
CID 44910024

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride (CID 44909844) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride is COc1ccc(C(=O)N(CCCn2ccnc2)c2nc3c(C)c(C)ccc3s2)cc1.Cl.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride?
The InChIKey is NOQAKPJOTVYKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S.ClH/c1-16-5-10-20-21(17(16)2)25-23(30-20)27(13-4-12-26-14-11-24-15-26)22(28)18-6-8-19(29-3)9-7-18;/h5-11,14-15H,4,12-13H2,1-3H3;1H.
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride has a molecular weight of 457.00 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride is sourced from PubChem (CID 44909844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).