N-butan-2-yl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide

C21H30N4O4 — CID 43931140

IUPACN-butan-2-yl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCCC(C)NC(=O)C1CCCN(Cc2nc(-c3ccc(OC)c(OC)c3)no2)C1
InChIInChI=1S/C21H30N4O4/c1-5-14(2)22-21(26)16-7-6-10-25(12-16)13-19-23-20(24-29-19)15-8-9-17(27-3)18(11-15)28-4/h8-9,11,14,16H,5-7,10,12-13H2,1-4H3,(H,22,26)
InChIKeyLBOUZZWMODSPBL-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.88
Rot. Bonds8

About N-butan-2-yl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide

N-butan-2-yl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 43931140) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-butan-2-yl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
PubChem CID43931140
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC NameN-butan-2-yl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCCC(C)NC(=O)C1CCCN(Cc2nc(-c3ccc(OC)c(OC)c3)no2)C1
InChIInChI=1S/C21H30N4O4/c1-5-14(2)22-21(26)16-7-6-10-25(12-16)13-19-23-20(24-29-19)15-8-9-17(27-3)18(11-15)28-4/h8-9,11,14,16H,5-7,10,12-13H2,1-4H3,(H,22,26)
InChIKeyLBOUZZWMODSPBL-UHFFFAOYSA-N
XLogP2.88
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenoxy)propan-2-yl]piperidine-3-carboxamide
CID 43931346
(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
(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-(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
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(dimethylamino)propyl]piperidine-3-carboxamide
CID 43931320
(3R)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 26772872
N-(2,5-dimethoxyphenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931166
N-(2-benzylbutyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931438
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-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 26773029

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of N-butan-2-yl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (CID 43931140) is N-butan-2-yl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for N-butan-2-yl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is CCC(C)NC(=O)C1CCCN(Cc2nc(-c3ccc(OC)c(OC)c3)no2)C1.
What is the InChIKey of N-butan-2-yl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The InChIKey is LBOUZZWMODSPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-5-14(2)22-21(26)16-7-6-10-25(12-16)13-19-23-20(24-29-19)15-8-9-17(27-3)18(11-15)28-4/h8-9,11,14,16H,5-7,10,12-13H2,1-4H3,(H,22,26).
What are the key properties of N-butan-2-yl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
N-butan-2-yl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43931140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).