N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide

C19H18N4O3S2 — CID 7222593

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide
SMILESCc1nc(C)c(-c2ccc(SCC(=O)Nc3ccc4c(c3)OCCO4)nn2)s1
InChIInChI=1S/C19H18N4O3S2/c1-11-19(28-12(2)20-11)14-4-6-18(23-22-14)27-10-17(24)21-13-3-5-15-16(9-13)26-8-7-25-15/h3-6,9H,7-8,10H2,1-2H3,(H,21,24)
InChIKeyIUKILUHVSPJXMI-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.72
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide (PubChem CID 7222593) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide
PubChem CID7222593
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide
SMILESCc1nc(C)c(-c2ccc(SCC(=O)Nc3ccc4c(c3)OCCO4)nn2)s1
InChIInChI=1S/C19H18N4O3S2/c1-11-19(28-12(2)20-11)14-4-6-18(23-22-14)27-10-17(24)21-13-3-5-15-16(9-13)26-8-7-25-15/h3-6,9H,7-8,10H2,1-2H3,(H,21,24)
InChIKeyIUKILUHVSPJXMI-UHFFFAOYSA-N
XLogP3.72
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide (CID 7222593) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide is Cc1nc(C)c(-c2ccc(SCC(=O)Nc3ccc4c(c3)OCCO4)nn2)s1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide?
The InChIKey is IUKILUHVSPJXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-11-19(28-12(2)20-11)14-4-6-18(23-22-14)27-10-17(24)21-13-3-5-15-16(9-13)26-8-7-25-15/h3-6,9H,7-8,10H2,1-2H3,(H,21,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide has a molecular weight of 414.51 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide is sourced from PubChem (CID 7222593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).