4-(2-fluoro-6-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

C24H22FN5O4S2 — CID 167102223

IUPAC4-(2-fluoro-6-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILES[H]N=[S@@](C)(=O)c1ccc(COc2nnc(NC(=O)c3cnc(C)cc3-c3c(F)cccc3OC)s2)cc1
InChIInChI=1S/C24H22FN5O4S2/c1-14-11-17(21-19(25)5-4-6-20(21)33-2)18(12-27-14)22(31)28-23-29-30-24(35-23)34-13-15-7-9-16(10-8-15)36(3,26)32/h4-12,26H,13H2,1-3H3,(H,28,29,31)/t36-/m0/s1
InChIKeySRBQONCWLKUELX-BHVANESWSA-N
MW527.60 g/mol
LogP4.92
Rot. Bonds8

About 4-(2-fluoro-6-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

4-(2-fluoro-6-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (PubChem CID 167102223) has the molecular formula C24H22FN5O4S2 and a molecular weight of 527.60 g/mol. Its IUPAC name is 4-(2-fluoro-6-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-6-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
PubChem CID167102223
Molecular FormulaC24H22FN5O4S2
Molecular Weight527.60 g/mol
Exact Mass527.11
IUPAC Name4-(2-fluoro-6-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILES[H]N=[S@@](C)(=O)c1ccc(COc2nnc(NC(=O)c3cnc(C)cc3-c3c(F)cccc3OC)s2)cc1
InChIInChI=1S/C24H22FN5O4S2/c1-14-11-17(21-19(25)5-4-6-20(21)33-2)18(12-27-14)22(31)28-23-29-30-24(35-23)34-13-15-7-9-16(10-8-15)36(3,26)32/h4-12,26H,13H2,1-3H3,(H,28,29,31)/t36-/m0/s1
InChIKeySRBQONCWLKUELX-BHVANESWSA-N
XLogP4.92
TPSA127.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-6-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The IUPAC name of 4-(2-fluoro-6-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (CID 167102223) is 4-(2-fluoro-6-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 4-(2-fluoro-6-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 4-(2-fluoro-6-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is [H]N=[S@@](C)(=O)c1ccc(COc2nnc(NC(=O)c3cnc(C)cc3-c3c(F)cccc3OC)s2)cc1.
What is the InChIKey of 4-(2-fluoro-6-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The InChIKey is SRBQONCWLKUELX-BHVANESWSA-N. The full InChI is InChI=1S/C24H22FN5O4S2/c1-14-11-17(21-19(25)5-4-6-20(21)33-2)18(12-27-14)22(31)28-23-29-30-24(35-23)34-13-15-7-9-16(10-8-15)36(3,26)32/h4-12,26H,13H2,1-3H3,(H,28,29,31)/t36-/m0/s1.
What are the key properties of 4-(2-fluoro-6-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
4-(2-fluoro-6-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 527.60 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-6-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 167102223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).