ethyl 3-[[2-[6-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetyl]amino]benzoate

C24H29N5O4S — CID 53136141

IUPACethyl 3-[[2-[6-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2ccc(N3CCCC(C(=O)NC4CC4)C3)nn2)c1
InChIInChI=1S/C24H29N5O4S/c1-2-33-24(32)16-5-3-7-19(13-16)25-21(30)15-34-22-11-10-20(27-28-22)29-12-4-6-17(14-29)23(31)26-18-8-9-18/h3,5,7,10-11,13,17-18H,2,4,6,8-9,12,14-15H2,1H3,(H,25,30)(H,26,31)
InChIKeyRPUWKTOXLNKGMV-UHFFFAOYSA-N
MW483.59 g/mol
LogP2.88
Rot. Bonds9

About ethyl 3-[[2-[6-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetyl]amino]benzoate

ethyl 3-[[2-[6-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetyl]amino]benzoate (PubChem CID 53136141) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is ethyl 3-[[2-[6-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[6-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetyl]amino]benzoate
PubChem CID53136141
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Nameethyl 3-[[2-[6-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2ccc(N3CCCC(C(=O)NC4CC4)C3)nn2)c1
InChIInChI=1S/C24H29N5O4S/c1-2-33-24(32)16-5-3-7-19(13-16)25-21(30)15-34-22-11-10-20(27-28-22)29-12-4-6-17(14-29)23(31)26-18-8-9-18/h3,5,7,10-11,13,17-18H,2,4,6,8-9,12,14-15H2,1H3,(H,25,30)(H,26,31)
InChIKeyRPUWKTOXLNKGMV-UHFFFAOYSA-N
XLogP2.88
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[2-[6-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

(3R)-N-cyclopropyl-1-[6-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 95093002
(3S)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 95092903
(3R)-N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 95092904
N-cyclopropyl-1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 53136112
(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
(3S)-1-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
CID 95093090
N-cyclopropyl-1-[6-[2-(4-methylsulfonylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 53136149
(3R)-1-[6-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide
CID 95092912
1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide
CID 53136108
N-cyclopropyl-1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 53136129
N-cyclopropyl-1-[6-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-4-carboxamide
CID 50825985

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[6-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[6-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetyl]amino]benzoate (CID 53136141) is ethyl 3-[[2-[6-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[6-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[6-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2ccc(N3CCCC(C(=O)NC4CC4)C3)nn2)c1.
What is the InChIKey of ethyl 3-[[2-[6-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is RPUWKTOXLNKGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-2-33-24(32)16-5-3-7-19(13-16)25-21(30)15-34-22-11-10-20(27-28-22)29-12-4-6-17(14-29)23(31)26-18-8-9-18/h3,5,7,10-11,13,17-18H,2,4,6,8-9,12,14-15H2,1H3,(H,25,30)(H,26,31).
What are the key properties of ethyl 3-[[2-[6-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
ethyl 3-[[2-[6-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 483.59 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[6-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 53136141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).