N-benzyl-4-[2-(dimethylamino)-2-oxoethoxy]-6-pyridin-4-yl-1,3-benzothiazole-2-carboxamide

C24H22N4O3S — CID 70908825

IUPACN-benzyl-4-[2-(dimethylamino)-2-oxoethoxy]-6-pyridin-4-yl-1,3-benzothiazole-2-carboxamide
SMILESCN(C)C(=O)COc1cc(-c2ccncc2)cc2sc(C(=O)NCc3ccccc3)nc12
InChIInChI=1S/C24H22N4O3S/c1-28(2)21(29)15-31-19-12-18(17-8-10-25-11-9-17)13-20-22(19)27-24(32-20)23(30)26-14-16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3,(H,26,30)
InChIKeyUJLYQHQSJBORMO-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.76
Rot. Bonds7

About N-benzyl-4-[2-(dimethylamino)-2-oxoethoxy]-6-pyridin-4-yl-1,3-benzothiazole-2-carboxamide

N-benzyl-4-[2-(dimethylamino)-2-oxoethoxy]-6-pyridin-4-yl-1,3-benzothiazole-2-carboxamide (PubChem CID 70908825) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-benzyl-4-[2-(dimethylamino)-2-oxoethoxy]-6-pyridin-4-yl-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[2-(dimethylamino)-2-oxoethoxy]-6-pyridin-4-yl-1,3-benzothiazole-2-carboxamide
PubChem CID70908825
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC NameN-benzyl-4-[2-(dimethylamino)-2-oxoethoxy]-6-pyridin-4-yl-1,3-benzothiazole-2-carboxamide
SMILESCN(C)C(=O)COc1cc(-c2ccncc2)cc2sc(C(=O)NCc3ccccc3)nc12
InChIInChI=1S/C24H22N4O3S/c1-28(2)21(29)15-31-19-12-18(17-8-10-25-11-9-17)13-20-22(19)27-24(32-20)23(30)26-14-16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3,(H,26,30)
InChIKeyUJLYQHQSJBORMO-UHFFFAOYSA-N
XLogP3.76
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-(dimethylamino)-2-oxoethoxy]-6-pyridin-4-yl-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-benzyl-4-[2-(dimethylamino)-2-oxoethoxy]-6-pyridin-4-yl-1,3-benzothiazole-2-carboxamide (CID 70908825) is N-benzyl-4-[2-(dimethylamino)-2-oxoethoxy]-6-pyridin-4-yl-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-4-[2-(dimethylamino)-2-oxoethoxy]-6-pyridin-4-yl-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-benzyl-4-[2-(dimethylamino)-2-oxoethoxy]-6-pyridin-4-yl-1,3-benzothiazole-2-carboxamide is CN(C)C(=O)COc1cc(-c2ccncc2)cc2sc(C(=O)NCc3ccccc3)nc12.
What is the InChIKey of N-benzyl-4-[2-(dimethylamino)-2-oxoethoxy]-6-pyridin-4-yl-1,3-benzothiazole-2-carboxamide?
The InChIKey is UJLYQHQSJBORMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-28(2)21(29)15-31-19-12-18(17-8-10-25-11-9-17)13-20-22(19)27-24(32-20)23(30)26-14-16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3,(H,26,30).
What are the key properties of N-benzyl-4-[2-(dimethylamino)-2-oxoethoxy]-6-pyridin-4-yl-1,3-benzothiazole-2-carboxamide?
N-benzyl-4-[2-(dimethylamino)-2-oxoethoxy]-6-pyridin-4-yl-1,3-benzothiazole-2-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-(dimethylamino)-2-oxoethoxy]-6-pyridin-4-yl-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 70908825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).