N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3,5-difluoropyridine-4-carboxamide

C17H9F4N3O3S — CID 56848403

IUPACN-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3,5-difluoropyridine-4-carboxamide
SMILESCc1cc2c(cc1-c1cnc(NC(=O)c3c(F)cncc3F)s1)OC(F)(F)O2
InChIInChI=1S/C17H9F4N3O3S/c1-7-2-11-12(27-17(20,21)26-11)3-8(7)13-6-23-16(28-13)24-15(25)14-9(18)4-22-5-10(14)19/h2-6H,1H3,(H,23,24,25)
InChIKeyNLQRQEQPSYNBOP-UHFFFAOYSA-N
MW411.34 g/mol
LogP4.37
Rot. Bonds3

About N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3,5-difluoropyridine-4-carboxamide

N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3,5-difluoropyridine-4-carboxamide (PubChem CID 56848403) has the molecular formula C17H9F4N3O3S and a molecular weight of 411.34 g/mol. Its IUPAC name is N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3,5-difluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3,5-difluoropyridine-4-carboxamide
PubChem CID56848403
Molecular FormulaC17H9F4N3O3S
Molecular Weight411.34 g/mol
Exact Mass411.03
IUPAC NameN-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3,5-difluoropyridine-4-carboxamide
SMILESCc1cc2c(cc1-c1cnc(NC(=O)c3c(F)cncc3F)s1)OC(F)(F)O2
InChIInChI=1S/C17H9F4N3O3S/c1-7-2-11-12(27-17(20,21)26-11)3-8(7)13-6-23-16(28-13)24-15(25)14-9(18)4-22-5-10(14)19/h2-6H,1H3,(H,23,24,25)
InChIKeyNLQRQEQPSYNBOP-UHFFFAOYSA-N
XLogP4.37
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3,5-difluoropyridine-4-carboxamide?
The IUPAC name of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3,5-difluoropyridine-4-carboxamide (CID 56848403) is N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3,5-difluoropyridine-4-carboxamide.
What is the SMILES notation for N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3,5-difluoropyridine-4-carboxamide?
The canonical SMILES for N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3,5-difluoropyridine-4-carboxamide is Cc1cc2c(cc1-c1cnc(NC(=O)c3c(F)cncc3F)s1)OC(F)(F)O2.
What is the InChIKey of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3,5-difluoropyridine-4-carboxamide?
The InChIKey is NLQRQEQPSYNBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F4N3O3S/c1-7-2-11-12(27-17(20,21)26-11)3-8(7)13-6-23-16(28-13)24-15(25)14-9(18)4-22-5-10(14)19/h2-6H,1H3,(H,23,24,25).
What are the key properties of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3,5-difluoropyridine-4-carboxamide?
N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3,5-difluoropyridine-4-carboxamide has a molecular weight of 411.34 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3,5-difluoropyridine-4-carboxamide is sourced from PubChem (CID 56848403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).