N-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methylamino]pyridazin-3-yl]sulfanylacetamide

C20H17FN4O3S — CID 53074015

IUPACN-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methylamino]pyridazin-3-yl]sulfanylacetamide
SMILESO=C(CSc1ccc(NCc2ccc(F)cc2)nn1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17FN4O3S/c21-14-3-1-13(2-4-14)10-22-18-7-8-20(25-24-18)29-11-19(26)23-15-5-6-16-17(9-15)28-12-27-16/h1-9H,10-12H2,(H,22,24)(H,23,26)
InChIKeySPCPHVIKNIWCSA-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.69
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methylamino]pyridazin-3-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methylamino]pyridazin-3-yl]sulfanylacetamide (PubChem CID 53074015) has the molecular formula C20H17FN4O3S and a molecular weight of 412.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methylamino]pyridazin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methylamino]pyridazin-3-yl]sulfanylacetamide
PubChem CID53074015
Molecular FormulaC20H17FN4O3S
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methylamino]pyridazin-3-yl]sulfanylacetamide
SMILESO=C(CSc1ccc(NCc2ccc(F)cc2)nn1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17FN4O3S/c21-14-3-1-13(2-4-14)10-22-18-7-8-20(25-24-18)29-11-19(26)23-15-5-6-16-17(9-15)28-12-27-16/h1-9H,10-12H2,(H,22,24)(H,23,26)
InChIKeySPCPHVIKNIWCSA-UHFFFAOYSA-N
XLogP3.69
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methylamino]pyridazin-3-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methylamino]pyridazin-3-yl]sulfanylacetamide (CID 53074015) is N-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methylamino]pyridazin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methylamino]pyridazin-3-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methylamino]pyridazin-3-yl]sulfanylacetamide is O=C(CSc1ccc(NCc2ccc(F)cc2)nn1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methylamino]pyridazin-3-yl]sulfanylacetamide?
The InChIKey is SPCPHVIKNIWCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S/c21-14-3-1-13(2-4-14)10-22-18-7-8-20(25-24-18)29-11-19(26)23-15-5-6-16-17(9-15)28-12-27-16/h1-9H,10-12H2,(H,22,24)(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methylamino]pyridazin-3-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methylamino]pyridazin-3-yl]sulfanylacetamide has a molecular weight of 412.45 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methylamino]pyridazin-3-yl]sulfanylacetamide is sourced from PubChem (CID 53074015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).