2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide

C25H22N2O3S — CID 41108417

IUPAC2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)Cc3ccc4c(c3)OCO4)nc12
InChIInChI=1S/C25H22N2O3S/c1-16-8-9-17(2)24-23(16)26-25(31-24)27(14-18-6-4-3-5-7-18)22(28)13-19-10-11-20-21(12-19)30-15-29-20/h3-12H,13-15H2,1-2H3
InChIKeyBOFHHXVCIYAYFE-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.42
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide

2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 41108417) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID41108417
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)Cc3ccc4c(c3)OCO4)nc12
InChIInChI=1S/C25H22N2O3S/c1-16-8-9-17(2)24-23(16)26-25(31-24)27(14-18-6-4-3-5-7-18)22(28)13-19-10-11-20-21(12-19)30-15-29-20/h3-12H,13-15H2,1-2H3
InChIKeyBOFHHXVCIYAYFE-UHFFFAOYSA-N
XLogP5.42
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)acetamide
CID 41108725
2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 41108410
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)acetamide
CID 43990074
2-(1,3-benzodioxol-5-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41108329
2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41108386
2-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41108731
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 41106869
2-(benzenesulfonyl)-N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 41115277
N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989769
N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959287
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 41110756
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41115302

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide (CID 41108417) is 2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide is Cc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)Cc3ccc4c(c3)OCO4)nc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is BOFHHXVCIYAYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-16-8-9-17(2)24-23(16)26-25(31-24)27(14-18-6-4-3-5-7-18)22(28)13-19-10-11-20-21(12-19)30-15-29-20/h3-12H,13-15H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide?
2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 430.53 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 41108417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).