[3-ethynyl-2-[2-[[2-oxo-2-(pyridazin-3-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate

C26H32N4O3S — CID 143893411

IUPAC[3-ethynyl-2-[2-[[2-oxo-2-(pyridazin-3-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate
SMILESC#CC1CC(OC(=O)C2(c3cccs3)CCCCCC2)C1CCNCC(=O)Nc1cccnn1
InChIInChI=1S/C26H32N4O3S/c1-2-19-17-21(20(19)11-15-27-18-24(31)29-23-10-7-14-28-30-23)33-25(32)26(22-9-8-16-34-22)12-5-3-4-6-13-26/h1,7-10,14,16,19-21,27H,3-6,11-13,15,17-18H2,(H,29,30,31)
InChIKeyCOLLOGKIKKBNOL-UHFFFAOYSA-N
MW480.63 g/mol
LogP3.93
Rot. Bonds9

About [3-ethynyl-2-[2-[[2-oxo-2-(pyridazin-3-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate

[3-ethynyl-2-[2-[[2-oxo-2-(pyridazin-3-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate (PubChem CID 143893411) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is [3-ethynyl-2-[2-[[2-oxo-2-(pyridazin-3-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate.

Molecular Properties

Compound Name[3-ethynyl-2-[2-[[2-oxo-2-(pyridazin-3-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate
PubChem CID143893411
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name[3-ethynyl-2-[2-[[2-oxo-2-(pyridazin-3-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate
SMILESC#CC1CC(OC(=O)C2(c3cccs3)CCCCCC2)C1CCNCC(=O)Nc1cccnn1
InChIInChI=1S/C26H32N4O3S/c1-2-19-17-21(20(19)11-15-27-18-24(31)29-23-10-7-14-28-30-23)33-25(32)26(22-9-8-16-34-22)12-5-3-4-6-13-26/h1,7-10,14,16,19-21,27H,3-6,11-13,15,17-18H2,(H,29,30,31)
InChIKeyCOLLOGKIKKBNOL-UHFFFAOYSA-N
XLogP3.93
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-ethynyl-2-[2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate
CID 143894030
[(7S)-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate
CID 148803133
[(6S,7S)-3-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate
CID 143893416
[(1S)-3-ethenyl-2-[2-[[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-phenylcyclopentane-1-carboxylate
CID 88997962
[1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide
CID 87242899
1-(1-thiophen-2-ylcyclopentanecarbonyl)piperidine-4-carboxamide
CID 42435653
2-(2-bromo-1-bicyclo[2.2.2]octanyl)-N-pyridazin-3-ylacetamide
CID 141254022
[1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate
CID 87351205
2-chloro-1-(1-thiophen-2-ylcyclopentyl)ethanone
CID 131564842
N-[(2-hydroxycyclopentyl)methyl]-1-thiophen-2-ylcyclohexane-1-carboxamide
CID 111471238
[(8S)-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate
CID 70929278
N-(2-chlorophenyl)-1-thiophen-2-ylcyclopentane-1-carboxamide
CID 42435589

Frequently Asked Questions

What is the IUPAC name of [3-ethynyl-2-[2-[[2-oxo-2-(pyridazin-3-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate?
The IUPAC name of [3-ethynyl-2-[2-[[2-oxo-2-(pyridazin-3-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate (CID 143893411) is [3-ethynyl-2-[2-[[2-oxo-2-(pyridazin-3-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate.
What is the SMILES notation for [3-ethynyl-2-[2-[[2-oxo-2-(pyridazin-3-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate?
The canonical SMILES for [3-ethynyl-2-[2-[[2-oxo-2-(pyridazin-3-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate is C#CC1CC(OC(=O)C2(c3cccs3)CCCCCC2)C1CCNCC(=O)Nc1cccnn1.
What is the InChIKey of [3-ethynyl-2-[2-[[2-oxo-2-(pyridazin-3-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate?
The InChIKey is COLLOGKIKKBNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-2-19-17-21(20(19)11-15-27-18-24(31)29-23-10-7-14-28-30-23)33-25(32)26(22-9-8-16-34-22)12-5-3-4-6-13-26/h1,7-10,14,16,19-21,27H,3-6,11-13,15,17-18H2,(H,29,30,31).
What are the key properties of [3-ethynyl-2-[2-[[2-oxo-2-(pyridazin-3-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate?
[3-ethynyl-2-[2-[[2-oxo-2-(pyridazin-3-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate has a molecular weight of 480.63 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethynyl-2-[2-[[2-oxo-2-(pyridazin-3-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate is sourced from PubChem (CID 143893411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).