N-(3,5-dimethylphenyl)-2-[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide

C24H31N5O2S — CID 50826024

IUPACN-(3,5-dimethylphenyl)-2-[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide
SMILESCc1cc(C)cc(NC(=O)CSc2ccc(N3CCC(C(=O)N4CCCC4)CC3)nn2)c1
InChIInChI=1S/C24H31N5O2S/c1-17-13-18(2)15-20(14-17)25-22(30)16-32-23-6-5-21(26-27-23)28-11-7-19(8-12-28)24(31)29-9-3-4-10-29/h5-6,13-15,19H,3-4,7-12,16H2,1-2H3,(H,25,30)
InChIKeyTWIAKHXSXKNMKU-UHFFFAOYSA-N
MW453.61 g/mol
LogP3.66
Rot. Bonds6

About N-(3,5-dimethylphenyl)-2-[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide

N-(3,5-dimethylphenyl)-2-[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide (PubChem CID 50826024) has the molecular formula C24H31N5O2S and a molecular weight of 453.61 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide
PubChem CID50826024
Molecular FormulaC24H31N5O2S
Molecular Weight453.61 g/mol
Exact Mass453.22
IUPAC NameN-(3,5-dimethylphenyl)-2-[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide
SMILESCc1cc(C)cc(NC(=O)CSc2ccc(N3CCC(C(=O)N4CCCC4)CC3)nn2)c1
InChIInChI=1S/C24H31N5O2S/c1-17-13-18(2)15-20(14-17)25-22(30)16-32-23-6-5-21(26-27-23)28-11-7-19(8-12-28)24(31)29-9-3-4-10-29/h5-6,13-15,19H,3-4,7-12,16H2,1-2H3,(H,25,30)
InChIKeyTWIAKHXSXKNMKU-UHFFFAOYSA-N
XLogP3.66
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-2-[6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 50826054
N-(3-chlorophenyl)-2-[6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 50825958
N-(2-methylphenyl)-2-[6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 50826032
1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826029
1-[6-[2-(4-ethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50825989
1-[6-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826048
1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50825999
1-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826102
1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826298
2-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-phenylacetamide
CID 53109043
1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826049
N-cyclopropyl-1-[6-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide
CID 50826121

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide (CID 50826024) is N-(3,5-dimethylphenyl)-2-[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide is Cc1cc(C)cc(NC(=O)CSc2ccc(N3CCC(C(=O)N4CCCC4)CC3)nn2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide?
The InChIKey is TWIAKHXSXKNMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S/c1-17-13-18(2)15-20(14-17)25-22(30)16-32-23-6-5-21(26-27-23)28-11-7-19(8-12-28)24(31)29-9-3-4-10-29/h5-6,13-15,19H,3-4,7-12,16H2,1-2H3,(H,25,30).
What are the key properties of N-(3,5-dimethylphenyl)-2-[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide?
N-(3,5-dimethylphenyl)-2-[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide has a molecular weight of 453.61 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetamide is sourced from PubChem (CID 50826024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).