N-(1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide;hydrochloride

C20H19Cl2N3OS2 — CID 44922652

IUPACN-(1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1sc2ccccc2c1Cl)c1nc2ccccc2s1.Cl
InChIInChI=1S/C20H18ClN3OS2.ClH/c1-23(2)11-12-24(20-22-14-8-4-6-10-16(14)27-20)19(25)18-17(21)13-7-3-5-9-15(13)26-18;/h3-10H,11-12H2,1-2H3;1H
InChIKeyMLZCDNPNQCTWFV-UHFFFAOYSA-N
MW452.43 g/mol
LogP5.79
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide;hydrochloride

N-(1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide;hydrochloride (PubChem CID 44922652) has the molecular formula C20H19Cl2N3OS2 and a molecular weight of 452.43 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide;hydrochloride
PubChem CID44922652
Molecular FormulaC20H19Cl2N3OS2
Molecular Weight452.43 g/mol
Exact Mass451.03
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1sc2ccccc2c1Cl)c1nc2ccccc2s1.Cl
InChIInChI=1S/C20H18ClN3OS2.ClH/c1-23(2)11-12-24(20-22-14-8-4-6-10-16(14)27-20)19(25)18-17(21)13-7-3-5-9-15(13)26-18;/h3-10H,11-12H2,1-2H3;1H
InChIKeyMLZCDNPNQCTWFV-UHFFFAOYSA-N
XLogP5.79
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 44922966
3-chloro-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 44924054
3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 41344103
3-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide chloride
CID 53347225
3-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 43965432
N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide
CID 29137416
3-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 44931384
3-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 43964138
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 44922628
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]butanamide
CID 7577310
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide
CID 7208073
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 44929489

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide;hydrochloride (CID 44922652) is N-(1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide;hydrochloride is CN(C)CCN(C(=O)c1sc2ccccc2c1Cl)c1nc2ccccc2s1.Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide;hydrochloride?
The InChIKey is MLZCDNPNQCTWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS2.ClH/c1-23(2)11-12-24(20-22-14-8-4-6-10-16(14)27-20)19(25)18-17(21)13-7-3-5-9-15(13)26-18;/h3-10H,11-12H2,1-2H3;1H.
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide;hydrochloride?
N-(1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide;hydrochloride has a molecular weight of 452.43 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44922652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).