2,4-difluoro-6-methylbenzamide;1-methoxy-2,4-dimethylheptane;1-(6-methoxy-2-methyl-1,3-benzothiazol-7-yl)butan-1-one

C31H44F2N2O4S — CID 177139177

IUPAC2,4-difluoro-6-methylbenzamide;1-methoxy-2,4-dimethylheptane;1-(6-methoxy-2-methyl-1,3-benzothiazol-7-yl)butan-1-one
SMILESCCCC(=O)c1c(OC)ccc2nc(C)sc12.CCCC(C)CC(C)COC.Cc1cc(F)cc(F)c1C(N)=O
InChIInChI=1S/C13H15NO2S.C10H22O.C8H7F2NO/c1-4-5-10(15)12-11(16-3)7-6-9-13(12)17-8(2)14-9;1-5-6-9(2)7-10(3)8-11-4;1-4-2-5(9)3-6(10)7(4)8(11)12/h6-7H,4-5H2,1-3H3;9-10H,5-8H2,1-4H3;2-3H,1H3,(H2,11,12)
InChIKeyBDJPIKUDUBNUFC-UHFFFAOYSA-N
MW578.77 g/mol
LogP8.06
Rot. Bonds11

About 2,4-difluoro-6-methylbenzamide;1-methoxy-2,4-dimethylheptane;1-(6-methoxy-2-methyl-1,3-benzothiazol-7-yl)butan-1-one

2,4-difluoro-6-methylbenzamide;1-methoxy-2,4-dimethylheptane;1-(6-methoxy-2-methyl-1,3-benzothiazol-7-yl)butan-1-one (PubChem CID 177139177) has the molecular formula C31H44F2N2O4S and a molecular weight of 578.77 g/mol. Its IUPAC name is 2,4-difluoro-6-methylbenzamide;1-methoxy-2,4-dimethylheptane;1-(6-methoxy-2-methyl-1,3-benzothiazol-7-yl)butan-1-one.

Molecular Properties

Compound Name2,4-difluoro-6-methylbenzamide;1-methoxy-2,4-dimethylheptane;1-(6-methoxy-2-methyl-1,3-benzothiazol-7-yl)butan-1-one
PubChem CID177139177
Molecular FormulaC31H44F2N2O4S
Molecular Weight578.77 g/mol
Exact Mass578.30
IUPAC Name2,4-difluoro-6-methylbenzamide;1-methoxy-2,4-dimethylheptane;1-(6-methoxy-2-methyl-1,3-benzothiazol-7-yl)butan-1-one
SMILESCCCC(=O)c1c(OC)ccc2nc(C)sc12.CCCC(C)CC(C)COC.Cc1cc(F)cc(F)c1C(N)=O
InChIInChI=1S/C13H15NO2S.C10H22O.C8H7F2NO/c1-4-5-10(15)12-11(16-3)7-6-9-13(12)17-8(2)14-9;1-5-6-9(2)7-10(3)8-11-4;1-4-2-5(9)3-6(10)7(4)8(11)12/h6-7H,4-5H2,1-3H3;9-10H,5-8H2,1-4H3;2-3H,1H3,(H2,11,12)
InChIKeyBDJPIKUDUBNUFC-UHFFFAOYSA-N
XLogP8.06
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.77
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,4-difluoro-6-methylbenzamide;1-methoxy-2,4-dimethylheptane;1-(6-methoxy-2-methyl-1,3-benzothiazol-7-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-6-methylbenzamide;1-methoxy-2,4-dimethylheptane;1-(6-methoxy-2-methyl-1,3-benzothiazol-7-yl)butan-1-one?
The IUPAC name of 2,4-difluoro-6-methylbenzamide;1-methoxy-2,4-dimethylheptane;1-(6-methoxy-2-methyl-1,3-benzothiazol-7-yl)butan-1-one (CID 177139177) is 2,4-difluoro-6-methylbenzamide;1-methoxy-2,4-dimethylheptane;1-(6-methoxy-2-methyl-1,3-benzothiazol-7-yl)butan-1-one.
What is the SMILES notation for 2,4-difluoro-6-methylbenzamide;1-methoxy-2,4-dimethylheptane;1-(6-methoxy-2-methyl-1,3-benzothiazol-7-yl)butan-1-one?
The canonical SMILES for 2,4-difluoro-6-methylbenzamide;1-methoxy-2,4-dimethylheptane;1-(6-methoxy-2-methyl-1,3-benzothiazol-7-yl)butan-1-one is CCCC(=O)c1c(OC)ccc2nc(C)sc12.CCCC(C)CC(C)COC.Cc1cc(F)cc(F)c1C(N)=O.
What is the InChIKey of 2,4-difluoro-6-methylbenzamide;1-methoxy-2,4-dimethylheptane;1-(6-methoxy-2-methyl-1,3-benzothiazol-7-yl)butan-1-one?
The InChIKey is BDJPIKUDUBNUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S.C10H22O.C8H7F2NO/c1-4-5-10(15)12-11(16-3)7-6-9-13(12)17-8(2)14-9;1-5-6-9(2)7-10(3)8-11-4;1-4-2-5(9)3-6(10)7(4)8(11)12/h6-7H,4-5H2,1-3H3;9-10H,5-8H2,1-4H3;2-3H,1H3,(H2,11,12).
What are the key properties of 2,4-difluoro-6-methylbenzamide;1-methoxy-2,4-dimethylheptane;1-(6-methoxy-2-methyl-1,3-benzothiazol-7-yl)butan-1-one?
2,4-difluoro-6-methylbenzamide;1-methoxy-2,4-dimethylheptane;1-(6-methoxy-2-methyl-1,3-benzothiazol-7-yl)butan-1-one has a molecular weight of 578.77 g/mol, XLogP of 8.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-6-methylbenzamide;1-methoxy-2,4-dimethylheptane;1-(6-methoxy-2-methyl-1,3-benzothiazol-7-yl)butan-1-one is sourced from PubChem (CID 177139177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).