methyl 2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]piperidin-1-yl]-1,3-benzoxazole-7-carboxylate

C24H34N4O4 — CID 23441217

IUPACmethyl 2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]piperidin-1-yl]-1,3-benzoxazole-7-carboxylate
SMILESCOC(=O)c1cccc2nc(N3CCCCC3C(=O)NCCN3C(C)CCCC3C)oc12
InChIInChI=1S/C24H34N4O4/c1-16-8-6-9-17(2)27(16)15-13-25-22(29)20-12-4-5-14-28(20)24-26-19-11-7-10-18(21(19)32-24)23(30)31-3/h7,10-11,16-17,20H,4-6,8-9,12-15H2,1-3H3,(H,25,29)
InChIKeyRIRKTFWVTRKGTD-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.35
Rot. Bonds6

About methyl 2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]piperidin-1-yl]-1,3-benzoxazole-7-carboxylate

methyl 2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]piperidin-1-yl]-1,3-benzoxazole-7-carboxylate (PubChem CID 23441217) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is methyl 2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]piperidin-1-yl]-1,3-benzoxazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]piperidin-1-yl]-1,3-benzoxazole-7-carboxylate
PubChem CID23441217
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Namemethyl 2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]piperidin-1-yl]-1,3-benzoxazole-7-carboxylate
SMILESCOC(=O)c1cccc2nc(N3CCCCC3C(=O)NCCN3C(C)CCCC3C)oc12
InChIInChI=1S/C24H34N4O4/c1-16-8-6-9-17(2)27(16)15-13-25-22(29)20-12-4-5-14-28(20)24-26-19-11-7-10-18(21(19)32-24)23(30)31-3/h7,10-11,16-17,20H,4-6,8-9,12-15H2,1-3H3,(H,25,29)
InChIKeyRIRKTFWVTRKGTD-UHFFFAOYSA-N
XLogP3.35
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]piperidin-1-yl]-1,3-benzoxazole-7-carboxylate?
The IUPAC name of methyl 2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]piperidin-1-yl]-1,3-benzoxazole-7-carboxylate (CID 23441217) is methyl 2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]piperidin-1-yl]-1,3-benzoxazole-7-carboxylate.
What is the SMILES notation for methyl 2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]piperidin-1-yl]-1,3-benzoxazole-7-carboxylate?
The canonical SMILES for methyl 2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]piperidin-1-yl]-1,3-benzoxazole-7-carboxylate is COC(=O)c1cccc2nc(N3CCCCC3C(=O)NCCN3C(C)CCCC3C)oc12.
What is the InChIKey of methyl 2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]piperidin-1-yl]-1,3-benzoxazole-7-carboxylate?
The InChIKey is RIRKTFWVTRKGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-16-8-6-9-17(2)27(16)15-13-25-22(29)20-12-4-5-14-28(20)24-26-19-11-7-10-18(21(19)32-24)23(30)31-3/h7,10-11,16-17,20H,4-6,8-9,12-15H2,1-3H3,(H,25,29).
What are the key properties of methyl 2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]piperidin-1-yl]-1,3-benzoxazole-7-carboxylate?
methyl 2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]piperidin-1-yl]-1,3-benzoxazole-7-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]piperidin-1-yl]-1,3-benzoxazole-7-carboxylate is sourced from PubChem (CID 23441217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).