N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide

C23H21N3O4S2 — CID 41318961

IUPACN-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc2sc(N(Cc3cccnc3)C(=O)Cc3ccc(S(C)(=O)=O)cc3)nc2c1
InChIInChI=1S/C23H21N3O4S2/c1-30-18-7-10-21-20(13-18)25-23(31-21)26(15-17-4-3-11-24-14-17)22(27)12-16-5-8-19(9-6-16)32(2,28)29/h3-11,13-14H,12,15H2,1-2H3
InChIKeyPYTOJFAOZQYLOL-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.88
Rot. Bonds7

About N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide

N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 41318961) has the molecular formula C23H21N3O4S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID41318961
Molecular FormulaC23H21N3O4S2
Molecular Weight467.57 g/mol
Exact Mass467.10
IUPAC NameN-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc2sc(N(Cc3cccnc3)C(=O)Cc3ccc(S(C)(=O)=O)cc3)nc2c1
InChIInChI=1S/C23H21N3O4S2/c1-30-18-7-10-21-20(13-18)25-23(31-21)26(15-17-4-3-11-24-14-17)22(27)12-16-5-8-19(9-6-16)32(2,28)29/h3-11,13-14H,12,15H2,1-2H3
InChIKeyPYTOJFAOZQYLOL-UHFFFAOYSA-N
XLogP3.88
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide
CID 41318952
N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318951
3,5-dimethoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995717
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319026
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-naphthalen-2-yl-N-(pyridin-3-ylmethyl)acetamide
CID 16849710
N-(5-methoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide
CID 40995711
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)quinoxaline-6-carboxamide
CID 43967548
2-(4-ethylsulfonylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41127006
2,4-difluoro-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966878
N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 40700357
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 16848231
N-benzyl-2-(4-ethylsulfanylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 41139546

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide (CID 41318961) is N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide is COc1ccc2sc(N(Cc3cccnc3)C(=O)Cc3ccc(S(C)(=O)=O)cc3)nc2c1.
What is the InChIKey of N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is PYTOJFAOZQYLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S2/c1-30-18-7-10-21-20(13-18)25-23(31-21)26(15-17-4-3-11-24-14-17)22(27)12-16-5-8-19(9-6-16)32(2,28)29/h3-11,13-14H,12,15H2,1-2H3.
What are the key properties of N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 467.57 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 41318961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).