methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylate

C25H30N4O4 — CID 134457599

IUPACmethyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2c([C@@H]3CCCC(=O)N3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIInChI=1S/C25H30N4O4/c1-14-23(15(2)33-28-14)17-9-12-21-20(13-17)27-24(19-5-4-6-22(30)26-19)29(21)18-10-7-16(8-11-18)25(31)32-3/h9,12-13,16,18-19H,4-8,10-11H2,1-3H3,(H,26,30)/t16?,18?,19-/m0/s1
InChIKeyMOVOZLYJHVSJDO-KVZIAJEVSA-N
MW450.54 g/mol
LogP4.55
Rot. Bonds4

About methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylate

methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 134457599) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylate
PubChem CID134457599
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Namemethyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2c([C@@H]3CCCC(=O)N3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIInChI=1S/C25H30N4O4/c1-14-23(15(2)33-28-14)17-9-12-21-20(13-17)27-24(19-5-4-6-22(30)26-19)29(21)18-10-7-16(8-11-18)25(31)32-3/h9,12-13,16,18-19H,4-8,10-11H2,1-3H3,(H,26,30)/t16?,18?,19-/m0/s1
InChIKeyMOVOZLYJHVSJDO-KVZIAJEVSA-N
XLogP4.55
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylate (CID 134457599) is methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(n2c([C@@H]3CCCC(=O)N3)nc3cc(-c4c(C)noc4C)ccc32)CC1.
What is the InChIKey of methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is MOVOZLYJHVSJDO-KVZIAJEVSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-14-23(15(2)33-28-14)17-9-12-21-20(13-17)27-24(19-5-4-6-22(30)26-19)29(21)18-10-7-16(8-11-18)25(31)32-3/h9,12-13,16,18-19H,4-8,10-11H2,1-3H3,(H,26,30)/t16?,18?,19-/m0/s1.
What are the key properties of methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylate?
methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 134457599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).