methyl 2-chloro-6-[4-[[[1-(1,2-oxazole-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate

C22H25ClN4O5 — CID 46214149

IUPACmethyl 2-chloro-6-[4-[[[1-(1,2-oxazole-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1c(Cl)cccc1N1CCC(CNC(=O)C2(NC(=O)c3ccno3)CC2)CC1
InChIInChI=1S/C22H25ClN4O5/c1-31-20(29)18-15(23)3-2-4-16(18)27-11-6-14(7-12-27)13-24-21(30)22(8-9-22)26-19(28)17-5-10-25-32-17/h2-5,10,14H,6-9,11-13H2,1H3,(H,24,30)(H,26,28)
InChIKeyHCEKOOCAKVMREY-UHFFFAOYSA-N
MW460.92 g/mol
LogP2.41
Rot. Bonds7

About methyl 2-chloro-6-[4-[[[1-(1,2-oxazole-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate

methyl 2-chloro-6-[4-[[[1-(1,2-oxazole-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate (PubChem CID 46214149) has the molecular formula C22H25ClN4O5 and a molecular weight of 460.92 g/mol. Its IUPAC name is methyl 2-chloro-6-[4-[[[1-(1,2-oxazole-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-6-[4-[[[1-(1,2-oxazole-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate
PubChem CID46214149
Molecular FormulaC22H25ClN4O5
Molecular Weight460.92 g/mol
Exact Mass460.15
IUPAC Namemethyl 2-chloro-6-[4-[[[1-(1,2-oxazole-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1c(Cl)cccc1N1CCC(CNC(=O)C2(NC(=O)c3ccno3)CC2)CC1
InChIInChI=1S/C22H25ClN4O5/c1-31-20(29)18-15(23)3-2-4-16(18)27-11-6-14(7-12-27)13-24-21(30)22(8-9-22)26-19(28)17-5-10-25-32-17/h2-5,10,14H,6-9,11-13H2,1H3,(H,24,30)(H,26,28)
InChIKeyHCEKOOCAKVMREY-UHFFFAOYSA-N
XLogP2.41
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-[4-[[[1-(1,2-oxazole-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate?
The IUPAC name of methyl 2-chloro-6-[4-[[[1-(1,2-oxazole-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate (CID 46214149) is methyl 2-chloro-6-[4-[[[1-(1,2-oxazole-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-6-[4-[[[1-(1,2-oxazole-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 2-chloro-6-[4-[[[1-(1,2-oxazole-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate is COC(=O)c1c(Cl)cccc1N1CCC(CNC(=O)C2(NC(=O)c3ccno3)CC2)CC1.
What is the InChIKey of methyl 2-chloro-6-[4-[[[1-(1,2-oxazole-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate?
The InChIKey is HCEKOOCAKVMREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O5/c1-31-20(29)18-15(23)3-2-4-16(18)27-11-6-14(7-12-27)13-24-21(30)22(8-9-22)26-19(28)17-5-10-25-32-17/h2-5,10,14H,6-9,11-13H2,1H3,(H,24,30)(H,26,28).
What are the key properties of methyl 2-chloro-6-[4-[[[1-(1,2-oxazole-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate?
methyl 2-chloro-6-[4-[[[1-(1,2-oxazole-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate has a molecular weight of 460.92 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-[4-[[[1-(1,2-oxazole-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 46214149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).