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

C20H16FN5OS3 — CID 18562751

IUPAC2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)n1
InChIInChI=1S/C20H16FN5OS3/c1-11-9-29-20(22-11)24-16(27)10-28-17-8-7-15(25-26-17)18-12(2)23-19(30-18)13-3-5-14(21)6-4-13/h3-9H,10H2,1-2H3,(H,22,24,27)
InChIKeyWXENBOANGFBGAF-UHFFFAOYSA-N
MW457.58 g/mol
LogP5.21
Rot. Bonds6

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

2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 18562751) has the molecular formula C20H16FN5OS3 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID18562751
Molecular FormulaC20H16FN5OS3
Molecular Weight457.58 g/mol
Exact Mass457.05
IUPAC Name2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)n1
InChIInChI=1S/C20H16FN5OS3/c1-11-9-29-20(22-11)24-16(27)10-28-17-8-7-15(25-26-17)18-12(2)23-19(30-18)13-3-5-14(21)6-4-13/h3-9H,10H2,1-2H3,(H,22,24,27)
InChIKeyWXENBOANGFBGAF-UHFFFAOYSA-N
XLogP5.21
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 18562751) is 2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide is Cc1csc(NC(=O)CSc2ccc(-c3sc(-c4ccc(F)cc4)nc3C)nn2)n1.
What is the InChIKey of 2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is WXENBOANGFBGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5OS3/c1-11-9-29-20(22-11)24-16(27)10-28-17-8-7-15(25-26-17)18-12(2)23-19(30-18)13-3-5-14(21)6-4-13/h3-9H,10H2,1-2H3,(H,22,24,27).
What are the key properties of 2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 457.58 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 18562751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).