N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide;hydrochloride

C20H21ClN4OS2 — CID 44929489

IUPACN-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1nc2ccccc2s1)c1nc2ccccc2s1.Cl
InChIInChI=1S/C20H20N4OS2.ClH/c1-23(2)12-7-13-24(20-22-15-9-4-6-11-17(15)27-20)19(25)18-21-14-8-3-5-10-16(14)26-18;/h3-6,8-11H,7,12-13H2,1-2H3;1H
InChIKeyJGTOBMUDHMJCHT-UHFFFAOYSA-N
MW433.00 g/mol
LogP4.93
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide;hydrochloride

N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide;hydrochloride (PubChem CID 44929489) has the molecular formula C20H21ClN4OS2 and a molecular weight of 433.00 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide;hydrochloride
PubChem CID44929489
Molecular FormulaC20H21ClN4OS2
Molecular Weight433.00 g/mol
Exact Mass432.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1nc2ccccc2s1)c1nc2ccccc2s1.Cl
InChIInChI=1S/C20H20N4OS2.ClH/c1-23(2)12-7-13-24(20-22-15-9-4-6-11-17(15)27-20)19(25)18-21-14-8-3-5-10-16(14)26-18;/h3-6,8-11H,7,12-13H2,1-2H3;1H
InChIKeyJGTOBMUDHMJCHT-UHFFFAOYSA-N
XLogP4.93
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.00
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide
CID 18563988
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide
CID 43964039
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide
CID 7208073
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 16808409
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide
CID 7580125
N-(1,3-benzothiazol-2-yl)-3-chloro-N-[3-(dimethylamino)propyl]benzamide
CID 7577445
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 7208322
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylpyrazole-3-carboxamide;hydrochloride
CID 16847625
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 16808365
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride
CID 44929496
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride
CID 44929513
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 41027125

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide;hydrochloride?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide;hydrochloride (CID 44929489) is N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide;hydrochloride?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide;hydrochloride is CN(C)CCCN(C(=O)c1nc2ccccc2s1)c1nc2ccccc2s1.Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide;hydrochloride?
The InChIKey is JGTOBMUDHMJCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS2.ClH/c1-23(2)12-7-13-24(20-22-15-9-4-6-11-17(15)27-20)19(25)18-21-14-8-3-5-10-16(14)26-18;/h3-6,8-11H,7,12-13H2,1-2H3;1H.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide;hydrochloride?
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide;hydrochloride has a molecular weight of 433.00 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide;hydrochloride is sourced from PubChem (CID 44929489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).