ethyl 4-[[(3S)-1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate

C25H33N5O4S — CID 92866970

IUPACethyl 4-[[(3S)-1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)[C@H]2CCCN(c3ccc(Sc4cccc(OC)c4)nn3)C2)CC1
InChIInChI=1S/C25H33N5O4S/c1-3-34-25(32)29-14-11-19(12-15-29)26-24(31)18-6-5-13-30(17-18)22-9-10-23(28-27-22)35-21-8-4-7-20(16-21)33-2/h4,7-10,16,18-19H,3,5-6,11-15,17H2,1-2H3,(H,26,31)/t18-/m0/s1
InChIKeyVSHXKTLVEPMCIZ-SFHVURJKSA-N
MW499.64 g/mol
LogP3.59
Rot. Bonds7

About ethyl 4-[[(3S)-1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[(3S)-1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 92866970) has the molecular formula C25H33N5O4S and a molecular weight of 499.64 g/mol. Its IUPAC name is ethyl 4-[[(3S)-1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3S)-1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID92866970
Molecular FormulaC25H33N5O4S
Molecular Weight499.64 g/mol
Exact Mass499.23
IUPAC Nameethyl 4-[[(3S)-1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)[C@H]2CCCN(c3ccc(Sc4cccc(OC)c4)nn3)C2)CC1
InChIInChI=1S/C25H33N5O4S/c1-3-34-25(32)29-14-11-19(12-15-29)26-24(31)18-6-5-13-30(17-18)22-9-10-23(28-27-22)35-21-8-4-7-20(16-21)33-2/h4,7-10,16,18-19H,3,5-6,11-15,17H2,1-2H3,(H,26,31)/t18-/m0/s1
InChIKeyVSHXKTLVEPMCIZ-SFHVURJKSA-N
XLogP3.59
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[(3S)-1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 46295719
1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxylic acid
CID 86811616
(3S)-N-cyclopentyl-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 92866952
ethyl 3-[[2-[6-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 53136141
N-cyclopropyl-1-[6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 53136112
(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
1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide
CID 53136108
ethyl 4-[[(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 93061250
ethyl 4-[[N'-[3-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111816962
1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
CID 50768626
(3S)-N-cyclopropyl-1-[6-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 95092943

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S)-1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(3S)-1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate (CID 92866970) is ethyl 4-[[(3S)-1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(3S)-1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(3S)-1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)[C@H]2CCCN(c3ccc(Sc4cccc(OC)c4)nn3)C2)CC1.
What is the InChIKey of ethyl 4-[[(3S)-1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is VSHXKTLVEPMCIZ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H33N5O4S/c1-3-34-25(32)29-14-11-19(12-15-29)26-24(31)18-6-5-13-30(17-18)22-9-10-23(28-27-22)35-21-8-4-7-20(16-21)33-2/h4,7-10,16,18-19H,3,5-6,11-15,17H2,1-2H3,(H,26,31)/t18-/m0/s1.
What are the key properties of ethyl 4-[[(3S)-1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[(3S)-1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 499.64 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3S)-1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 92866970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).