N-[6-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide

C21H20N4O5S — CID 42173788

IUPACN-[6-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
SMILESO=C(CCCSc1ccc(NC(=O)c2ccco2)nn1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N4O5S/c26-19(22-12-14-5-6-15-17(11-14)30-13-29-15)4-2-10-31-20-8-7-18(24-25-20)23-21(27)16-3-1-9-28-16/h1,3,5-9,11H,2,4,10,12-13H2,(H,22,26)(H,23,24,27)
InChIKeyGFDUIUGWBFTXEI-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.24
Rot. Bonds9

About N-[6-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide

N-[6-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide (PubChem CID 42173788) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[6-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[6-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
PubChem CID42173788
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC NameN-[6-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
SMILESO=C(CCCSc1ccc(NC(=O)c2ccco2)nn1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N4O5S/c26-19(22-12-14-5-6-15-17(11-14)30-13-29-15)4-2-10-31-20-8-7-18(24-25-20)23-21(27)16-3-1-9-28-16/h1,3,5-9,11H,2,4,10,12-13H2,(H,22,26)(H,23,24,27)
InChIKeyGFDUIUGWBFTXEI-UHFFFAOYSA-N
XLogP3.24
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
CID 42139322
N-(1,3-benzodioxol-5-ylmethylcarbamoyl)furan-2-carboxamide
CID 110866090
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-pyrazol-1-ylpyridazin-3-yl)sulfanylacetamide
CID 56766215
N-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]furan-2-carboxamide
CID 112982779
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide
CID 109018590
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]benzamide
CID 39753224
6-amino-N-(1,3-benzodioxol-5-ylmethyl)hexanamide
CID 42764530
N-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-oxobutyl]furan-2-carboxamide
CID 42934368
N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide
CID 55833674
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17047198

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
The IUPAC name of N-[6-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide (CID 42173788) is N-[6-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide.
What is the SMILES notation for N-[6-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
The canonical SMILES for N-[6-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide is O=C(CCCSc1ccc(NC(=O)c2ccco2)nn1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[6-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
The InChIKey is GFDUIUGWBFTXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c26-19(22-12-14-5-6-15-17(11-14)30-13-29-15)4-2-10-31-20-8-7-18(24-25-20)23-21(27)16-3-1-9-28-16/h1,3,5-9,11H,2,4,10,12-13H2,(H,22,26)(H,23,24,27).
What are the key properties of N-[6-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
N-[6-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide is sourced from PubChem (CID 42173788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).