2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide

C25H23FN4O2S2 — CID 18562776

IUPAC2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccccc1CCNC(=O)CSc1ccc(-c2sc(-c3ccc(F)cc3)nc2C)nn1
InChIInChI=1S/C25H23FN4O2S2/c1-16-24(34-25(28-16)18-7-9-19(26)10-8-18)20-11-12-23(30-29-20)33-15-22(31)27-14-13-17-5-3-4-6-21(17)32-2/h3-12H,13-15H2,1-2H3,(H,27,31)
InChIKeyCXJHISZNQSESPZ-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.17
Rot. Bonds9

About 2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide

2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide (PubChem CID 18562776) has the molecular formula C25H23FN4O2S2 and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
PubChem CID18562776
Molecular FormulaC25H23FN4O2S2
Molecular Weight494.62 g/mol
Exact Mass494.12
IUPAC Name2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccccc1CCNC(=O)CSc1ccc(-c2sc(-c3ccc(F)cc3)nc2C)nn1
InChIInChI=1S/C25H23FN4O2S2/c1-16-24(34-25(28-16)18-7-9-19(26)10-8-18)20-11-12-23(30-29-20)33-15-22(31)27-14-13-17-5-3-4-6-21(17)32-2/h3-12H,13-15H2,1-2H3,(H,27,31)
InChIKeyCXJHISZNQSESPZ-UHFFFAOYSA-N
XLogP5.17
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide (CID 18562776) is 2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide is COc1ccccc1CCNC(=O)CSc1ccc(-c2sc(-c3ccc(F)cc3)nc2C)nn1.
What is the InChIKey of 2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide?
The InChIKey is CXJHISZNQSESPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2S2/c1-16-24(34-25(28-16)18-7-9-19(26)10-8-18)20-11-12-23(30-29-20)33-15-22(31)27-14-13-17-5-3-4-6-21(17)32-2/h3-12H,13-15H2,1-2H3,(H,27,31).
What are the key properties of 2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide?
2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide has a molecular weight of 494.62 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 18562776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).