N-cyclopropyl-1-[6-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide

C22H27N5O2S2 — CID 50825985

IUPACN-cyclopropyl-1-[6-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide
SMILESCSc1cccc(NC(=O)CSc2ccc(N3CCC(C(=O)NC4CC4)CC3)nn2)c1
InChIInChI=1S/C22H27N5O2S2/c1-30-18-4-2-3-17(13-18)23-20(28)14-31-21-8-7-19(25-26-21)27-11-9-15(10-12-27)22(29)24-16-5-6-16/h2-4,7-8,13,15-16H,5-6,9-12,14H2,1H3,(H,23,28)(H,24,29)
InChIKeyLCIQBURGUCHURP-UHFFFAOYSA-N
MW457.63 g/mol
LogP3.42
Rot. Bonds8

About N-cyclopropyl-1-[6-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide

N-cyclopropyl-1-[6-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide (PubChem CID 50825985) has the molecular formula C22H27N5O2S2 and a molecular weight of 457.63 g/mol. Its IUPAC name is N-cyclopropyl-1-[6-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[6-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide
PubChem CID50825985
Molecular FormulaC22H27N5O2S2
Molecular Weight457.63 g/mol
Exact Mass457.16
IUPAC NameN-cyclopropyl-1-[6-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide
SMILESCSc1cccc(NC(=O)CSc2ccc(N3CCC(C(=O)NC4CC4)CC3)nn2)c1
InChIInChI=1S/C22H27N5O2S2/c1-30-18-4-2-3-17(13-18)23-20(28)14-31-21-8-7-19(25-26-21)27-11-9-15(10-12-27)22(29)24-16-5-6-16/h2-4,7-8,13,15-16H,5-6,9-12,14H2,1H3,(H,23,28)(H,24,29)
InChIKeyLCIQBURGUCHURP-UHFFFAOYSA-N
XLogP3.42
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.63
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-1-[6-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide
CID 50826121
1-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide
CID 50826108
(3R)-N-cyclopropyl-1-[6-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 95093002
1-[6-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826048
1-[6-(2-anilino-2-oxoethyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50826029
ethyl 3-[[2-[6-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 53136141
1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826298
N-cyclopropyl-1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 53136112
1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50825999
1-[6-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826301
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-(4-ethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 50825989

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[6-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide?
The IUPAC name of N-cyclopropyl-1-[6-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide (CID 50825985) is N-cyclopropyl-1-[6-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[6-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[6-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide is CSc1cccc(NC(=O)CSc2ccc(N3CCC(C(=O)NC4CC4)CC3)nn2)c1.
What is the InChIKey of N-cyclopropyl-1-[6-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide?
The InChIKey is LCIQBURGUCHURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S2/c1-30-18-4-2-3-17(13-18)23-20(28)14-31-21-8-7-19(25-26-21)27-11-9-15(10-12-27)22(29)24-16-5-6-16/h2-4,7-8,13,15-16H,5-6,9-12,14H2,1H3,(H,23,28)(H,24,29).
What are the key properties of N-cyclopropyl-1-[6-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide?
N-cyclopropyl-1-[6-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide has a molecular weight of 457.63 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[6-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 50825985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).