N-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-3-carboxamide

C16H10F5N3O2S — CID 59141852

IUPACN-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCN(C(=O)c1cnccc1C(F)(F)F)c1nsc2cccc(OC(F)F)c12
InChIInChI=1S/C16H10F5N3O2S/c1-24(14(25)8-7-22-6-5-9(8)16(19,20)21)13-12-10(26-15(17)18)3-2-4-11(12)27-23-13/h2-7,15H,1H3
InChIKeyQVLUXDMUDLTVHK-UHFFFAOYSA-N
MW403.33 g/mol
LogP4.59
Rot. Bonds4

About N-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-3-carboxamide

N-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 59141852) has the molecular formula C16H10F5N3O2S and a molecular weight of 403.33 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID59141852
Molecular FormulaC16H10F5N3O2S
Molecular Weight403.33 g/mol
Exact Mass403.04
IUPAC NameN-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCN(C(=O)c1cnccc1C(F)(F)F)c1nsc2cccc(OC(F)F)c12
InChIInChI=1S/C16H10F5N3O2S/c1-24(14(25)8-7-22-6-5-9(8)16(19,20)21)13-12-10(26-15(17)18)3-2-4-11(12)27-23-13/h2-7,15H,1H3
InChIKeyQVLUXDMUDLTVHK-UHFFFAOYSA-N
XLogP4.59
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-3-carboxamide (CID 59141852) is N-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-3-carboxamide is CN(C(=O)c1cnccc1C(F)(F)F)c1nsc2cccc(OC(F)F)c12.
What is the InChIKey of N-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is QVLUXDMUDLTVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F5N3O2S/c1-24(14(25)8-7-22-6-5-9(8)16(19,20)21)13-12-10(26-15(17)18)3-2-4-11(12)27-23-13/h2-7,15H,1H3.
What are the key properties of N-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 403.33 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 59141852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).