N-[2-[1,3-benzothiazol-2-yl(2-methoxyethyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide

C18H18BrN3O3S2 — CID 55871506

IUPACN-[2-[1,3-benzothiazol-2-yl(2-methoxyethyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
SMILESCOCCN(C(=O)CN(C)C(=O)c1ccc(Br)s1)c1nc2ccccc2s1
InChIInChI=1S/C18H18BrN3O3S2/c1-21(17(24)14-7-8-15(19)26-14)11-16(23)22(9-10-25-2)18-20-12-5-3-4-6-13(12)27-18/h3-8H,9-11H2,1-2H3
InChIKeyUJTYKPZQZYOBLS-UHFFFAOYSA-N
MW468.40 g/mol
LogP3.87
Rot. Bonds7

About N-[2-[1,3-benzothiazol-2-yl(2-methoxyethyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide

N-[2-[1,3-benzothiazol-2-yl(2-methoxyethyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide (PubChem CID 55871506) has the molecular formula C18H18BrN3O3S2 and a molecular weight of 468.40 g/mol. Its IUPAC name is N-[2-[1,3-benzothiazol-2-yl(2-methoxyethyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1,3-benzothiazol-2-yl(2-methoxyethyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
PubChem CID55871506
Molecular FormulaC18H18BrN3O3S2
Molecular Weight468.40 g/mol
Exact Mass467.00
IUPAC NameN-[2-[1,3-benzothiazol-2-yl(2-methoxyethyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
SMILESCOCCN(C(=O)CN(C)C(=O)c1ccc(Br)s1)c1nc2ccccc2s1
InChIInChI=1S/C18H18BrN3O3S2/c1-21(17(24)14-7-8-15(19)26-14)11-16(23)22(9-10-25-2)18-20-12-5-3-4-6-13(12)27-18/h3-8H,9-11H2,1-2H3
InChIKeyUJTYKPZQZYOBLS-UHFFFAOYSA-N
XLogP3.87
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methoxyethyl)acetamide
CID 55546116
N-(1,3-benzothiazol-2-yl)-2-tert-butylsulfanyl-N-(2-methoxyethyl)acetamide
CID 86921353
N-(1,3-benzothiazol-2-yl)-2-bromo-4-fluoro-N-(2-methoxyethyl)benzamide
CID 34264564
N-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-yl)-N-(2-methoxyethyl)acetamide
CID 34261879
N-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenoxy)-N-(2-methoxyethyl)propanamide
CID 55580882
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)acetamide
CID 55545422
N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)-N-(2-methoxyethyl)acetamide
CID 34262166
(1R)-N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxyethyl)-1-methylcyclopropane-1-carboxamide
CID 30797762
5-bromo-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 16808846
N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(trifluoromethylsulfonyl)benzamide
CID 55567700
N-(1,3-benzothiazol-2-yl)-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 55580881
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]acetamide
CID 41107190

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzothiazol-2-yl(2-methoxyethyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-[1,3-benzothiazol-2-yl(2-methoxyethyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide (CID 55871506) is N-[2-[1,3-benzothiazol-2-yl(2-methoxyethyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[1,3-benzothiazol-2-yl(2-methoxyethyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[1,3-benzothiazol-2-yl(2-methoxyethyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide is COCCN(C(=O)CN(C)C(=O)c1ccc(Br)s1)c1nc2ccccc2s1.
What is the InChIKey of N-[2-[1,3-benzothiazol-2-yl(2-methoxyethyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide?
The InChIKey is UJTYKPZQZYOBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3S2/c1-21(17(24)14-7-8-15(19)26-14)11-16(23)22(9-10-25-2)18-20-12-5-3-4-6-13(12)27-18/h3-8H,9-11H2,1-2H3.
What are the key properties of N-[2-[1,3-benzothiazol-2-yl(2-methoxyethyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide?
N-[2-[1,3-benzothiazol-2-yl(2-methoxyethyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide has a molecular weight of 468.40 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-benzothiazol-2-yl(2-methoxyethyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 55871506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).