N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide

C18H22N4O4 — CID 126435416

IUPACN-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide
SMILESO=C(NCC[C@H]1COc2ccccc2O1)N1CCC(c2ncon2)CC1
InChIInChI=1S/C18H22N4O4/c23-18(22-9-6-13(7-10-22)17-20-12-25-21-17)19-8-5-14-11-24-15-3-1-2-4-16(15)26-14/h1-4,12-14H,5-11H2,(H,19,23)/t14-/m0/s1
InChIKeyWWQDIFWBQPXSKH-AWEZNQCLSA-N
MW358.40 g/mol
LogP2.19
Rot. Bonds4

About N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide

N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide (PubChem CID 126435416) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide
PubChem CID126435416
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC NameN-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide
SMILESO=C(NCC[C@H]1COc2ccccc2O1)N1CCC(c2ncon2)CC1
InChIInChI=1S/C18H22N4O4/c23-18(22-9-6-13(7-10-22)17-20-12-25-21-17)19-8-5-14-11-24-15-3-1-2-4-16(15)26-14/h1-4,12-14H,5-11H2,(H,19,23)/t14-/m0/s1
InChIKeyWWQDIFWBQPXSKH-AWEZNQCLSA-N
XLogP2.19
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 126443498
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-8-carboxamide
CID 119069583
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-N-methylpiperidine-1,4-dicarboxamide
CID 71900515
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 42924620
N-[(3-fluorophenyl)methyl]-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carboxamide
CID 121019592
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide
CID 119067199
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
CID 28811940
1-cyclopropyl-3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-(1,3-thiazol-2-ylmethyl)urea
CID 119069451
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
CID 99933072
1-cyclobutyl-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-4-carboxamide
CID 138026627
1-(difluoromethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-3-carboxamide
CID 90651872

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide (CID 126435416) is N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide is O=C(NCC[C@H]1COc2ccccc2O1)N1CCC(c2ncon2)CC1.
What is the InChIKey of N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide?
The InChIKey is WWQDIFWBQPXSKH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O4/c23-18(22-9-6-13(7-10-22)17-20-12-25-21-17)19-8-5-14-11-24-15-3-1-2-4-16(15)26-14/h1-4,12-14H,5-11H2,(H,19,23)/t14-/m0/s1.
What are the key properties of N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide?
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 126435416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).