N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide

C26H27N3O2S — CID 41343122

IUPACN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide
SMILESCOc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)Cc3c(C)cc(C)cc3C)nc12
InChIInChI=1S/C26H27N3O2S/c1-16-12-18(3)21(19(4)13-16)14-23(30)29(15-20-8-6-7-11-27-20)26-28-24-22(31-5)10-9-17(2)25(24)32-26/h6-13H,14-15H2,1-5H3
InChIKeyROXAUVCYSMHSDY-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.71
Rot. Bonds6

About N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide (PubChem CID 41343122) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide
PubChem CID41343122
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide
SMILESCOc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)Cc3c(C)cc(C)cc3C)nc12
InChIInChI=1S/C26H27N3O2S/c1-16-12-18(3)21(19(4)13-16)14-23(30)29(15-20-8-6-7-11-27-20)26-28-24-22(31-5)10-9-17(2)25(24)32-26/h6-13H,14-15H2,1-5H3
InChIKeyROXAUVCYSMHSDY-UHFFFAOYSA-N
XLogP5.71
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41108329
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 43986809
3,4-difluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986008
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 16848545
3-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519412
3-(4-chlorophenyl)sulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 41004732
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 18577407
N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989773
5-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 18582207
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)quinoxaline-2-carboxamide
CID 43987472
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 44927546
2-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987427

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide (CID 41343122) is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide is COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)Cc3c(C)cc(C)cc3C)nc12.
What is the InChIKey of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is ROXAUVCYSMHSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-16-12-18(3)21(19(4)13-16)14-23(30)29(15-20-8-6-7-11-27-20)26-28-24-22(31-5)10-9-17(2)25(24)32-26/h6-13H,14-15H2,1-5H3.
What are the key properties of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide?
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 445.59 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 41343122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).