N-(1,3-benzodioxol-5-yl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide

C24H20N4O4S2 — CID 18562630

IUPACN-(1,3-benzodioxol-5-yl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide
SMILESCOc1cccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4ccc5c(c4)OCO5)nn3)s2)c1
InChIInChI=1S/C24H20N4O4S2/c1-14-23(34-24(25-14)15-4-3-5-17(10-15)30-2)18-7-9-22(28-27-18)33-12-21(29)26-16-6-8-19-20(11-16)32-13-31-19/h3-11H,12-13H2,1-2H3,(H,26,29)
InChIKeyAORKOUUGLBJHJK-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.04
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide (PubChem CID 18562630) has the molecular formula C24H20N4O4S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide
PubChem CID18562630
Molecular FormulaC24H20N4O4S2
Molecular Weight492.58 g/mol
Exact Mass492.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide
SMILESCOc1cccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4ccc5c(c4)OCO5)nn3)s2)c1
InChIInChI=1S/C24H20N4O4S2/c1-14-23(34-24(25-14)15-4-3-5-17(10-15)30-2)18-7-9-22(28-27-18)33-12-21(29)26-16-6-8-19-20(11-16)32-13-31-19/h3-11H,12-13H2,1-2H3,(H,26,29)
InChIKeyAORKOUUGLBJHJK-UHFFFAOYSA-N
XLogP5.04
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide (CID 18562630) is N-(1,3-benzodioxol-5-yl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide is COc1cccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4ccc5c(c4)OCO5)nn3)s2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide?
The InChIKey is AORKOUUGLBJHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S2/c1-14-23(34-24(25-14)15-4-3-5-17(10-15)30-2)18-7-9-22(28-27-18)33-12-21(29)26-16-6-8-19-20(11-16)32-13-31-19/h3-11H,12-13H2,1-2H3,(H,26,29).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide has a molecular weight of 492.58 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide is sourced from PubChem (CID 18562630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).