N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride

C17H20ClN3OS3 — CID 44946339

IUPACN-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
SMILESCSc1cccc2sc(N(CCN(C)C)C(=O)c3cccs3)nc12.Cl
InChIInChI=1S/C17H19N3OS3.ClH/c1-19(2)9-10-20(16(21)14-8-5-11-23-14)17-18-15-12(22-3)6-4-7-13(15)24-17;/h4-8,11H,9-10H2,1-3H3;1H
InChIKeySFCKGCYDTRUHAH-UHFFFAOYSA-N
MW414.02 g/mol
LogP4.71
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride (PubChem CID 44946339) has the molecular formula C17H20ClN3OS3 and a molecular weight of 414.02 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
PubChem CID44946339
Molecular FormulaC17H20ClN3OS3
Molecular Weight414.02 g/mol
Exact Mass413.05
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
SMILESCSc1cccc2sc(N(CCN(C)C)C(=O)c3cccs3)nc12.Cl
InChIInChI=1S/C17H19N3OS3.ClH/c1-19(2)9-10-20(16(21)14-8-5-11-23-14)17-18-15-12(22-3)6-4-7-13(15)24-17;/h4-8,11H,9-10H2,1-3H3;1H
InChIKeySFCKGCYDTRUHAH-UHFFFAOYSA-N
XLogP4.71
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.02
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 41363084
dimethyl-[2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl]azanium
CID 8702772
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 8702750
2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946324
N-[2-(dimethylamino)ethyl]-2-iodo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946390
N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946411
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 8702785
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44946326
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7507525
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-2-carboxamide
CID 41363097
4-[butyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946394
5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 16808333

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride (CID 44946339) is N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride is CSc1cccc2sc(N(CCN(C)C)C(=O)c3cccs3)nc12.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?
The InChIKey is SFCKGCYDTRUHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS3.ClH/c1-19(2)9-10-20(16(21)14-8-5-11-23-14)17-18-15-12(22-3)6-4-7-13(15)24-17;/h4-8,11H,9-10H2,1-3H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride has a molecular weight of 414.02 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44946339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).