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

C17H19BrClN3OS2 — CID 16808333

IUPAC5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
SMILESCc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(Br)s3)nc12.Cl
InChIInChI=1S/C17H18BrN3OS2.ClH/c1-11-5-4-6-12-15(11)19-17(24-12)21(10-9-20(2)3)16(22)13-7-8-14(18)23-13;/h4-8H,9-10H2,1-3H3;1H
InChIKeyYBSLFRFJDBRUAW-UHFFFAOYSA-N
MW460.85 g/mol
LogP5.06
Rot. Bonds5

About 5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride

5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride (PubChem CID 16808333) has the molecular formula C17H19BrClN3OS2 and a molecular weight of 460.85 g/mol. Its IUPAC name is 5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
PubChem CID16808333
Molecular FormulaC17H19BrClN3OS2
Molecular Weight460.85 g/mol
Exact Mass458.98
IUPAC Name5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
SMILESCc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(Br)s3)nc12.Cl
InChIInChI=1S/C17H18BrN3OS2.ClH/c1-11-5-4-6-12-15(11)19-17(24-12)21(10-9-20(2)3)16(22)13-7-8-14(18)23-13;/h4-8H,9-10H2,1-3H3;1H
InChIKeyYBSLFRFJDBRUAW-UHFFFAOYSA-N
XLogP5.06
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.85
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 16808379
5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide
CID 25318982
5-bromo-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 16808750
5-bromo-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 16808790
5-bromo-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 41348305
4-(dimethylamino)-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7489824
methyl 4-[2-(dimethylamino)ethyl-(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride
CID 44923575
N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928136
5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 44926873
2,4-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923547
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl]azanium
CID 7507800
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride
CID 16834558

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?
The IUPAC name of 5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride (CID 16808333) is 5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for 5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride is Cc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(Br)s3)nc12.Cl.
What is the InChIKey of 5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?
The InChIKey is YBSLFRFJDBRUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3OS2.ClH/c1-11-5-4-6-12-15(11)19-17(24-12)21(10-9-20(2)3)16(22)13-7-8-14(18)23-13;/h4-8H,9-10H2,1-3H3;1H.
What are the key properties of 5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?
5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride has a molecular weight of 460.85 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 16808333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).