N-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-5-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;3,5-dimethyloxane

C32H33F2N3O7S — CID 177139420

About N-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-5-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;3,5-dimethyloxane

N-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-5-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;3,5-dimethyloxane (PubChem CID 177139420) has the molecular formula C32H33F2N3O7S and a molecular weight of 641.69 g/mol. Its IUPAC name is N-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-5-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;3,5-dimethyloxane.

Molecular Properties

• Compound Name: N-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-5-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;3,5-dimethyloxane
• PubChem CID: 177139420
• Molecular Formula: C32H33F2N3O7S
• Molecular Weight: 641.69 g/mol
• Exact Mass: 641.20
• IUPAC Name: N-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-5-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;3,5-dimethyloxane
• SMILES: CC1COCC(C)C1.COc1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c(NC(=O)c2c(OC)ccc3nc(C)sc23)c1
• InChI: InChI=1S/C25H19F2N3O6S.C7H14O/c1-12-28-16-7-9-19(34-3)21(22(16)37-12)24(32)30-17-11-14(33-2)5-6-15(17)23(31)29-13-4-8-18-20(10-13)36-25(26,27)35-18;1-6-3-7(2)5-8-4-6/h4-11H,1-3H3,(H,29,31)(H,30,32);6-7H,3-5H2,1-2H3
• InChIKey: VYDMRFURVDRRMB-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 117.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.69
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-5-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;3,5-dimethyloxane?

The IUPAC name of N-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-5-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;3,5-dimethyloxane (CID 177139420) is N-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-5-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;3,5-dimethyloxane.

What is the SMILES notation for N-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-5-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;3,5-dimethyloxane?

The canonical SMILES for N-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-5-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;3,5-dimethyloxane is CC1COCC(C)C1.COc1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c(NC(=O)c2c(OC)ccc3nc(C)sc23)c1.

What is the InChIKey of N-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-5-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;3,5-dimethyloxane?

The InChIKey is VYDMRFURVDRRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O6S.C7H14O/c1-12-28-16-7-9-19(34-3)21(22(16)37-12)24(32)30-17-11-14(33-2)5-6-15(17)23(31)29-13-4-8-18-20(10-13)36-25(26,27)35-18;1-6-3-7(2)5-8-4-6/h4-11H,1-3H3,(H,29,31)(H,30,32);6-7H,3-5H2,1-2H3.

What are the key properties of N-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-5-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;3,5-dimethyloxane?

N-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-5-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;3,5-dimethyloxane has a molecular weight of 641.69 g/mol, XLogP of 7.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-5-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;3,5-dimethyloxane is sourced from PubChem (CID 177139420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).