N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride

C24H32ClN3O6S — CID 44894517

IUPACN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride
SMILESCOc1cc2nc(N(CCCN(C)C)C(=O)c3cc(OC)c(OC)c(OC)c3)sc2cc1OC.Cl
InChIInChI=1S/C24H31N3O6S.ClH/c1-26(2)9-8-10-27(23(28)15-11-19(31-5)22(33-7)20(12-15)32-6)24-25-16-13-17(29-3)18(30-4)14-21(16)34-24;/h11-14H,8-10H2,1-7H3;1H
InChIKeyOZHNXTYNGAGALV-UHFFFAOYSA-N
MW526.06 g/mol
LogP4.36
Rot. Bonds11

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride (PubChem CID 44894517) has the molecular formula C24H32ClN3O6S and a molecular weight of 526.06 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride
PubChem CID44894517
Molecular FormulaC24H32ClN3O6S
Molecular Weight526.06 g/mol
Exact Mass525.17
IUPAC NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride
SMILESCOc1cc2nc(N(CCCN(C)C)C(=O)c3cc(OC)c(OC)c(OC)c3)sc2cc1OC.Cl
InChIInChI=1S/C24H31N3O6S.ClH/c1-26(2)9-8-10-27(23(28)15-11-19(31-5)22(33-7)20(12-15)32-6)24-25-16-13-17(29-3)18(30-4)14-21(16)34-24;/h11-14H,8-10H2,1-7H3;1H
InChIKeyOZHNXTYNGAGALV-UHFFFAOYSA-N
XLogP4.36
TPSA82.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.06
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-bromo-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44930767
4-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43964021
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride
CID 44930776
3-butoxy-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44894524
N-[3-(dimethylamino)propyl]-3,4,5-trimethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16799100
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride
CID 44930490
4-[bis(2-methoxyethyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43964089
N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 7525204
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide
CID 43964039
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-pentoxybenzamide
CID 41344229
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44930775
2,4-dichloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41348022

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride?
The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride (CID 44894517) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride.
What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride?
The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride is COc1cc2nc(N(CCCN(C)C)C(=O)c3cc(OC)c(OC)c(OC)c3)sc2cc1OC.Cl.
What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride?
The InChIKey is OZHNXTYNGAGALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S.ClH/c1-26(2)9-8-10-27(23(28)15-11-19(31-5)22(33-7)20(12-15)32-6)24-25-16-13-17(29-3)18(30-4)14-21(16)34-24;/h11-14H,8-10H2,1-7H3;1H.
What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride?
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride has a molecular weight of 526.06 g/mol, XLogP of 4.36, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride is sourced from PubChem (CID 44894517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).