N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide

C22H19N3O4S2 — CID 41047186

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3cccc(S(C)(=O)=O)c3)sc2c1
InChIInChI=1S/C22H19N3O4S2/c1-29-17-9-10-19-20(13-17)30-22(24-19)25(14-16-7-3-4-11-23-16)21(26)15-6-5-8-18(12-15)31(2,27)28/h3-13H,14H2,1-2H3
InChIKeyJCDCNKGHNDSUKZ-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.95
Rot. Bonds6

About N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41047186) has the molecular formula C22H19N3O4S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41047186
Molecular FormulaC22H19N3O4S2
Molecular Weight453.55 g/mol
Exact Mass453.08
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3cccc(S(C)(=O)=O)c3)sc2c1
InChIInChI=1S/C22H19N3O4S2/c1-29-17-9-10-19-20(13-17)30-22(24-19)25(14-16-7-3-4-11-23-16)21(26)15-6-5-8-18(12-15)31(2,27)28/h3-13H,14H2,1-2H3
InChIKeyJCDCNKGHNDSUKZ-UHFFFAOYSA-N
XLogP3.95
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 18582079
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 41055844
4-(dimethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 7595722
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 16823090
5-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 41055816
N-(6-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 18582102
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 41055880
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987898
4-(diethylsulfamoyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055606
3,4-difluoro-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986012
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 43986691
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 71962500

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide (CID 41047186) is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide is COc1ccc2nc(N(Cc3ccccn3)C(=O)c3cccc(S(C)(=O)=O)c3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is JCDCNKGHNDSUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S2/c1-29-17-9-10-19-20(13-17)30-22(24-19)25(14-16-7-3-4-11-23-16)21(26)15-6-5-8-18(12-15)31(2,27)28/h3-13H,14H2,1-2H3.
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 453.55 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41047186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).