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

C22H27N5O4S2 — CID 53136149

IUPACN-cyclopropyl-1-[6-[2-(4-methylsulfonylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)CSc2ccc(N3CCCC(C(=O)NC4CC4)C3)nn2)cc1
InChIInChI=1S/C22H27N5O4S2/c1-33(30,31)18-8-6-16(7-9-18)23-20(28)14-32-21-11-10-19(25-26-21)27-12-2-3-15(13-27)22(29)24-17-4-5-17/h6-11,15,17H,2-5,12-14H2,1H3,(H,23,28)(H,24,29)
InChIKeyGGSVGPDRDVQYIX-UHFFFAOYSA-N
MW489.62 g/mol
LogP2.11
Rot. Bonds8

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

N-cyclopropyl-1-[6-[2-(4-methylsulfonylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 53136149) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-cyclopropyl-1-[6-[2-(4-methylsulfonylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[6-[2-(4-methylsulfonylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
PubChem CID53136149
Molecular FormulaC22H27N5O4S2
Molecular Weight489.62 g/mol
Exact Mass489.15
IUPAC NameN-cyclopropyl-1-[6-[2-(4-methylsulfonylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)CSc2ccc(N3CCCC(C(=O)NC4CC4)C3)nn2)cc1
InChIInChI=1S/C22H27N5O4S2/c1-33(30,31)18-8-6-16(7-9-18)23-20(28)14-32-21-11-10-19(25-26-21)27-12-2-3-15(13-27)22(29)24-17-4-5-17/h6-11,15,17H,2-5,12-14H2,1H3,(H,23,28)(H,24,29)
InChIKeyGGSVGPDRDVQYIX-UHFFFAOYSA-N
XLogP2.11
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(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-cyclopropyl-1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 53136112
(3R)-N-cyclopropyl-1-[6-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 95093002
(3R)-1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide
CID 95092912
ethyl 3-[[2-[6-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 53136141
N-cyclopropyl-1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 53136129
(3S)-N-cyclopropyl-1-[6-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 95092943
(3R)-N-cyclopropyl-1-[6-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 95092944
1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide
CID 53136108
(3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
CID 95093169
(3R)-1-(1-methyl-6-oxopyridazin-3-yl)-N-(4-methylsulfonylphenyl)piperidine-3-carboxamide
CID 97104627

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[6-[2-(4-methylsulfonylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of N-cyclopropyl-1-[6-[2-(4-methylsulfonylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide (CID 53136149) is N-cyclopropyl-1-[6-[2-(4-methylsulfonylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[6-[2-(4-methylsulfonylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[6-[2-(4-methylsulfonylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide is CS(=O)(=O)c1ccc(NC(=O)CSc2ccc(N3CCCC(C(=O)NC4CC4)C3)nn2)cc1.
What is the InChIKey of N-cyclopropyl-1-[6-[2-(4-methylsulfonylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is GGSVGPDRDVQYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S2/c1-33(30,31)18-8-6-16(7-9-18)23-20(28)14-32-21-11-10-19(25-26-21)27-12-2-3-15(13-27)22(29)24-17-4-5-17/h6-11,15,17H,2-5,12-14H2,1H3,(H,23,28)(H,24,29).
What are the key properties of N-cyclopropyl-1-[6-[2-(4-methylsulfonylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide?
N-cyclopropyl-1-[6-[2-(4-methylsulfonylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[6-[2-(4-methylsulfonylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 53136149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).