methyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4-methylbenzoate

C26H30N4O6 — CID 43931218

IUPACmethyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C2CCCN(Cc3nc(-c4ccc(OC)c(OC)c4)no3)C2)c1
InChIInChI=1S/C26H30N4O6/c1-16-7-8-18(26(32)35-4)12-20(16)27-25(31)19-6-5-11-30(14-19)15-23-28-24(29-36-23)17-9-10-21(33-2)22(13-17)34-3/h7-10,12-13,19H,5-6,11,14-15H2,1-4H3,(H,27,31)
InChIKeyXYVLBUIIFCFAPP-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.70
Rot. Bonds8

About methyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4-methylbenzoate

methyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4-methylbenzoate (PubChem CID 43931218) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is methyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4-methylbenzoate
PubChem CID43931218
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Namemethyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C2CCCN(Cc3nc(-c4ccc(OC)c(OC)c4)no3)C2)c1
InChIInChI=1S/C26H30N4O6/c1-16-7-8-18(26(32)35-4)12-20(16)27-25(31)19-6-5-11-30(14-19)15-23-28-24(29-36-23)17-9-10-21(33-2)22(13-17)34-3/h7-10,12-13,19H,5-6,11,14-15H2,1-4H3,(H,27,31)
InChIKeyXYVLBUIIFCFAPP-UHFFFAOYSA-N
XLogP3.70
TPSA116.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

(3S)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 26773029
N-(2,5-dimethoxyphenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931166
ethyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4-methylbenzoate
CID 38150753
(3R)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 26772913
N-(4-acetamidophenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931254
methyl 4-methyl-3-[[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 43935014
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide
CID 43931271
(3S)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 92901481
(3R)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 26772854
(3R)-N-cyclopentyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 26772896
methyl 2-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43931256
N-(3-chloro-4-methoxyphenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 20873249

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4-methylbenzoate (CID 43931218) is methyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)C2CCCN(Cc3nc(-c4ccc(OC)c(OC)c4)no3)C2)c1.
What is the InChIKey of methyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4-methylbenzoate?
The InChIKey is XYVLBUIIFCFAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6/c1-16-7-8-18(26(32)35-4)12-20(16)27-25(31)19-6-5-11-30(14-19)15-23-28-24(29-36-23)17-9-10-21(33-2)22(13-17)34-3/h7-10,12-13,19H,5-6,11,14-15H2,1-4H3,(H,27,31).
What are the key properties of methyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4-methylbenzoate?
methyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4-methylbenzoate has a molecular weight of 494.55 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4-methylbenzoate is sourced from PubChem (CID 43931218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).