ethyl 4-[[2-(4-piperidin-1-ylsulfonylimidazol-1-yl)acetyl]amino]piperidine-1-carboxylate

C18H29N5O5S — CID 46341348

IUPACethyl 4-[[2-(4-piperidin-1-ylsulfonylimidazol-1-yl)acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Cn2cnc(S(=O)(=O)N3CCCCC3)c2)CC1
InChIInChI=1S/C18H29N5O5S/c1-2-28-18(25)22-10-6-15(7-11-22)20-16(24)12-21-13-17(19-14-21)29(26,27)23-8-4-3-5-9-23/h13-15H,2-12H2,1H3,(H,20,24)
InChIKeyMEEXANJBUMDFFV-UHFFFAOYSA-N
MW427.53 g/mol
LogP0.79
Rot. Bonds6

About ethyl 4-[[2-(4-piperidin-1-ylsulfonylimidazol-1-yl)acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(4-piperidin-1-ylsulfonylimidazol-1-yl)acetyl]amino]piperidine-1-carboxylate (PubChem CID 46341348) has the molecular formula C18H29N5O5S and a molecular weight of 427.53 g/mol. Its IUPAC name is ethyl 4-[[2-(4-piperidin-1-ylsulfonylimidazol-1-yl)acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-piperidin-1-ylsulfonylimidazol-1-yl)acetyl]amino]piperidine-1-carboxylate
PubChem CID46341348
Molecular FormulaC18H29N5O5S
Molecular Weight427.53 g/mol
Exact Mass427.19
IUPAC Nameethyl 4-[[2-(4-piperidin-1-ylsulfonylimidazol-1-yl)acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Cn2cnc(S(=O)(=O)N3CCCCC3)c2)CC1
InChIInChI=1S/C18H29N5O5S/c1-2-28-18(25)22-10-6-15(7-11-22)20-16(24)12-21-13-17(19-14-21)29(26,27)23-8-4-3-5-9-23/h13-15H,2-12H2,1H3,(H,20,24)
InChIKeyMEEXANJBUMDFFV-UHFFFAOYSA-N
XLogP0.79
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-piperidin-1-ylsulfonylimidazol-1-yl)acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(4-piperidin-1-ylsulfonylimidazol-1-yl)acetyl]amino]piperidine-1-carboxylate (CID 46341348) is ethyl 4-[[2-(4-piperidin-1-ylsulfonylimidazol-1-yl)acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(4-piperidin-1-ylsulfonylimidazol-1-yl)acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(4-piperidin-1-ylsulfonylimidazol-1-yl)acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)Cn2cnc(S(=O)(=O)N3CCCCC3)c2)CC1.
What is the InChIKey of ethyl 4-[[2-(4-piperidin-1-ylsulfonylimidazol-1-yl)acetyl]amino]piperidine-1-carboxylate?
The InChIKey is MEEXANJBUMDFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O5S/c1-2-28-18(25)22-10-6-15(7-11-22)20-16(24)12-21-13-17(19-14-21)29(26,27)23-8-4-3-5-9-23/h13-15H,2-12H2,1H3,(H,20,24).
What are the key properties of ethyl 4-[[2-(4-piperidin-1-ylsulfonylimidazol-1-yl)acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(4-piperidin-1-ylsulfonylimidazol-1-yl)acetyl]amino]piperidine-1-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-piperidin-1-ylsulfonylimidazol-1-yl)acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 46341348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).