2-(2,4-difluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxamide

C19H12F2N4O2S — CID 23797705

IUPAC2-(2,4-difluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1nnc(NC(=O)c2cn(-c3ccc(F)cc3F)c(=O)c3ccccc23)s1
InChIInChI=1S/C19H12F2N4O2S/c1-10-23-24-19(28-10)22-17(26)14-9-25(16-7-6-11(20)8-15(16)21)18(27)13-5-3-2-4-12(13)14/h2-9H,1H3,(H,22,24,26)
InChIKeyIZSKWJMVLXFWOW-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.68
Rot. Bonds3

About 2-(2,4-difluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxamide

2-(2,4-difluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 23797705) has the molecular formula C19H12F2N4O2S and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxamide
PubChem CID23797705
Molecular FormulaC19H12F2N4O2S
Molecular Weight398.39 g/mol
Exact Mass398.06
IUPAC Name2-(2,4-difluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1nnc(NC(=O)c2cn(-c3ccc(F)cc3F)c(=O)c3ccccc23)s1
InChIInChI=1S/C19H12F2N4O2S/c1-10-23-24-19(28-10)22-17(26)14-9-25(16-7-6-11(20)8-15(16)21)18(27)13-5-3-2-4-12(13)14/h2-9H,1H3,(H,22,24,26)
InChIKeyIZSKWJMVLXFWOW-UHFFFAOYSA-N
XLogP3.68
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-(2,4-difluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxamide (CID 23797705) is 2-(2,4-difluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(2,4-difluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-(2,4-difluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxamide is Cc1nnc(NC(=O)c2cn(-c3ccc(F)cc3F)c(=O)c3ccccc23)s1.
What is the InChIKey of 2-(2,4-difluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is IZSKWJMVLXFWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N4O2S/c1-10-23-24-19(28-10)22-17(26)14-9-25(16-7-6-11(20)8-15(16)21)18(27)13-5-3-2-4-12(13)14/h2-9H,1H3,(H,22,24,26).
What are the key properties of 2-(2,4-difluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxamide?
2-(2,4-difluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 398.39 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 23797705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).