1-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide

C23H29N5O4S — CID 50826102

IUPAC1-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)NC(=O)C1CCN(c2ccc(SCC(=O)Nc3ccc4c(c3)OCCO4)nn2)CC1
InChIInChI=1S/C23H29N5O4S/c1-15(2)24-23(30)16-7-9-28(10-8-16)20-5-6-22(27-26-20)33-14-21(29)25-17-3-4-18-19(13-17)32-12-11-31-18/h3-6,13,15-16H,7-12,14H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyJOLHJZRYMLTERB-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.72
Rot. Bonds7

About 1-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide

1-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide (PubChem CID 50826102) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 1-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
PubChem CID50826102
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name1-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)NC(=O)C1CCN(c2ccc(SCC(=O)Nc3ccc4c(c3)OCCO4)nn2)CC1
InChIInChI=1S/C23H29N5O4S/c1-15(2)24-23(30)16-7-9-28(10-8-16)20-5-6-22(27-26-20)33-14-21(29)25-17-3-4-18-19(13-17)32-12-11-31-18/h3-6,13,15-16H,7-12,14H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyJOLHJZRYMLTERB-UHFFFAOYSA-N
XLogP2.72
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide with MolForge

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Related Compounds

1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826029
1-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide
CID 50826108
1-[6-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826048
1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826049
1-(6-cyclopropylpyridazin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide
CID 126853993
N-cyclopropyl-1-[6-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide
CID 50826121
N-(1,3-benzodioxol-5-yl)-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 53108939
N-(4-methoxyphenyl)-2-[6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 50826054
1-(6-methylpyridazin-3-yl)-N-propan-2-ylpiperidine-4-carboxamide
CID 121118746
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53170453
N-(3-chlorophenyl)-2-[6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 50825958
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide
CID 53070501

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide (CID 50826102) is 1-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide is CC(C)NC(=O)C1CCN(c2ccc(SCC(=O)Nc3ccc4c(c3)OCCO4)nn2)CC1.
What is the InChIKey of 1-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is JOLHJZRYMLTERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-15(2)24-23(30)16-7-9-28(10-8-16)20-5-6-22(27-26-20)33-14-21(29)25-17-3-4-18-19(13-17)32-12-11-31-18/h3-6,13,15-16H,7-12,14H2,1-2H3,(H,24,30)(H,25,29).
What are the key properties of 1-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide?
1-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 50826102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).