N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide

C25H25N3O2S — CID 16848231

IUPACN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc(CC(=O)N(Cc2cccnc2)c2nc3cc(C)c(C)cc3s2)cc1C
InChIInChI=1S/C25H25N3O2S/c1-16-11-21-23(12-17(16)2)31-25(27-21)28(15-20-6-5-9-26-14-20)24(29)13-19-7-8-22(30-4)18(3)10-19/h5-12,14H,13,15H2,1-4H3
InChIKeyIDZXSOINMIDQTK-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.40
Rot. Bonds6

About N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 16848231) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID16848231
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc(CC(=O)N(Cc2cccnc2)c2nc3cc(C)c(C)cc3s2)cc1C
InChIInChI=1S/C25H25N3O2S/c1-16-11-21-23(12-17(16)2)31-25(27-21)28(15-20-6-5-9-26-14-20)24(29)13-19-7-8-22(30-4)18(3)10-19/h5-12,14H,13,15H2,1-4H3
InChIKeyIDZXSOINMIDQTK-UHFFFAOYSA-N
XLogP5.40
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848566
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 41016712
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-naphthalen-2-yl-N-(pyridin-3-ylmethyl)acetamide
CID 16849710
N-benzyl-2-(4-methoxy-3-methylphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 16848554
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41362905
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319228
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 43967247
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 43968032
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41086678
N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 16848575
N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318961
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 26843380

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide (CID 16848231) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide is COc1ccc(CC(=O)N(Cc2cccnc2)c2nc3cc(C)c(C)cc3s2)cc1C.
What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is IDZXSOINMIDQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-16-11-21-23(12-17(16)2)31-25(27-21)28(15-20-6-5-9-26-14-20)24(29)13-19-7-8-22(30-4)18(3)10-19/h5-12,14H,13,15H2,1-4H3.
What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 431.56 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 16848231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).