4-(6-acetamidopyridazin-3-yl)sulfanyl-N-(2,5-dimethoxyphenyl)butanamide

C18H22N4O4S — CID 42173114

IUPAC4-(6-acetamidopyridazin-3-yl)sulfanyl-N-(2,5-dimethoxyphenyl)butanamide
SMILESCOc1ccc(OC)c(NC(=O)CCCSc2ccc(NC(C)=O)nn2)c1
InChIInChI=1S/C18H22N4O4S/c1-12(23)19-16-8-9-18(22-21-16)27-10-4-5-17(24)20-14-11-13(25-2)6-7-15(14)26-3/h6-9,11H,4-5,10H2,1-3H3,(H,20,24)(H,19,21,23)
InChIKeyRIWPJVCNLGUNPE-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.96
Rot. Bonds9

About 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-(2,5-dimethoxyphenyl)butanamide

4-(6-acetamidopyridazin-3-yl)sulfanyl-N-(2,5-dimethoxyphenyl)butanamide (PubChem CID 42173114) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-(2,5-dimethoxyphenyl)butanamide.

Molecular Properties

Compound Name4-(6-acetamidopyridazin-3-yl)sulfanyl-N-(2,5-dimethoxyphenyl)butanamide
PubChem CID42173114
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name4-(6-acetamidopyridazin-3-yl)sulfanyl-N-(2,5-dimethoxyphenyl)butanamide
SMILESCOc1ccc(OC)c(NC(=O)CCCSc2ccc(NC(C)=O)nn2)c1
InChIInChI=1S/C18H22N4O4S/c1-12(23)19-16-8-9-18(22-21-16)27-10-4-5-17(24)20-14-11-13(25-2)6-7-15(14)26-3/h6-9,11H,4-5,10H2,1-3H3,(H,20,24)(H,19,21,23)
InChIKeyRIWPJVCNLGUNPE-UHFFFAOYSA-N
XLogP2.96
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-(2,5-dimethoxyphenyl)butanamide?
The IUPAC name of 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-(2,5-dimethoxyphenyl)butanamide (CID 42173114) is 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-(2,5-dimethoxyphenyl)butanamide.
What is the SMILES notation for 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-(2,5-dimethoxyphenyl)butanamide?
The canonical SMILES for 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-(2,5-dimethoxyphenyl)butanamide is COc1ccc(OC)c(NC(=O)CCCSc2ccc(NC(C)=O)nn2)c1.
What is the InChIKey of 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-(2,5-dimethoxyphenyl)butanamide?
The InChIKey is RIWPJVCNLGUNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-12(23)19-16-8-9-18(22-21-16)27-10-4-5-17(24)20-14-11-13(25-2)6-7-15(14)26-3/h6-9,11H,4-5,10H2,1-3H3,(H,20,24)(H,19,21,23).
What are the key properties of 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-(2,5-dimethoxyphenyl)butanamide?
4-(6-acetamidopyridazin-3-yl)sulfanyl-N-(2,5-dimethoxyphenyl)butanamide has a molecular weight of 390.47 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-acetamidopyridazin-3-yl)sulfanyl-N-(2,5-dimethoxyphenyl)butanamide is sourced from PubChem (CID 42173114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).