1-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide

C22H25N5O4S — CID 50826108

IUPAC1-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide
SMILESO=C(CSc1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H25N5O4S/c28-20(23-16-3-4-17-18(11-16)31-13-30-17)12-32-21-6-5-19(25-26-21)27-9-7-14(8-10-27)22(29)24-15-1-2-15/h3-6,11,14-15H,1-2,7-10,12-13H2,(H,23,28)(H,24,29)
InChIKeyOPMDJGWAIQALLO-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.43
Rot. Bonds7

About 1-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide

1-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide (PubChem CID 50826108) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 1-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide
PubChem CID50826108
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name1-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide
SMILESO=C(CSc1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H25N5O4S/c28-20(23-16-3-4-17-18(11-16)31-13-30-17)12-32-21-6-5-19(25-26-21)27-9-7-14(8-10-27)22(29)24-15-1-2-15/h3-6,11,14-15H,1-2,7-10,12-13H2,(H,23,28)(H,24,29)
InChIKeyOPMDJGWAIQALLO-UHFFFAOYSA-N
XLogP2.43
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide with MolForge

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Related Compounds

1-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826102
N-cyclopropyl-1-[6-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide
CID 50826121
N-cyclopropyl-1-[6-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide
CID 50825985
N-(1,3-benzodioxol-5-yl)-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 53108939
(3R)-N-cyclopropyl-1-[6-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 95093002
1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826298
1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826029
1-[6-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826048
N-cyclopropyl-1-[6-[2-(4-methylsulfonylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 53136149
(3R)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 95092904
(3S)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 95092903
N-(1,3-benzodioxol-5-yl)-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide
CID 117092300

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide?
The IUPAC name of 1-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide (CID 50826108) is 1-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide?
The canonical SMILES for 1-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide is O=C(CSc1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide?
The InChIKey is OPMDJGWAIQALLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c28-20(23-16-3-4-17-18(11-16)31-13-30-17)12-32-21-6-5-19(25-26-21)27-9-7-14(8-10-27)22(29)24-15-1-2-15/h3-6,11,14-15H,1-2,7-10,12-13H2,(H,23,28)(H,24,29).
What are the key properties of 1-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide?
1-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide is sourced from PubChem (CID 50826108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).