N-[[(4S)-1,3-dioxan-4-yl]methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

C17H21N3O5 — CID 97000305

IUPACN-[[(4S)-1,3-dioxan-4-yl]methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCOc1ccc(-c2noc(CCC(=O)NC[C@@H]3CCOCO3)n2)cc1
InChIInChI=1S/C17H21N3O5/c1-22-13-4-2-12(3-5-13)17-19-16(25-20-17)7-6-15(21)18-10-14-8-9-23-11-24-14/h2-5,14H,6-11H2,1H3,(H,18,21)/t14-/m0/s1
InChIKeyZVDNJGYVRVXXCS-AWEZNQCLSA-N
MW347.37 g/mol
LogP1.56
Rot. Bonds7

About N-[[(4S)-1,3-dioxan-4-yl]methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-[[(4S)-1,3-dioxan-4-yl]methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 97000305) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is N-[[(4S)-1,3-dioxan-4-yl]methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[[(4S)-1,3-dioxan-4-yl]methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID97000305
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC NameN-[[(4S)-1,3-dioxan-4-yl]methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCOc1ccc(-c2noc(CCC(=O)NC[C@@H]3CCOCO3)n2)cc1
InChIInChI=1S/C17H21N3O5/c1-22-13-4-2-12(3-5-13)17-19-16(25-20-17)7-6-15(21)18-10-14-8-9-23-11-24-14/h2-5,14H,6-11H2,1H3,(H,18,21)/t14-/m0/s1
InChIKeyZVDNJGYVRVXXCS-AWEZNQCLSA-N
XLogP1.56
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 7419913
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119513928
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 133209749
3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 100763862
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 120945158
N-[[(2S)-oxolan-2-yl]methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 34750356
N-(oxolan-2-ylmethyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3740965
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-3-ylmethyl)propanamide
CID 51079044
N-cycloheptyl-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 16594216
N-[(1R)-1-cyclopropylethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 42101944
4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid
CID 51064825
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-morpholin-4-ylbutyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-1,3-dioxan-4-yl]methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[[(4S)-1,3-dioxan-4-yl]methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 97000305) is N-[[(4S)-1,3-dioxan-4-yl]methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[[(4S)-1,3-dioxan-4-yl]methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[[(4S)-1,3-dioxan-4-yl]methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide is COc1ccc(-c2noc(CCC(=O)NC[C@@H]3CCOCO3)n2)cc1.
What is the InChIKey of N-[[(4S)-1,3-dioxan-4-yl]methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is ZVDNJGYVRVXXCS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-22-13-4-2-12(3-5-13)17-19-16(25-20-17)7-6-15(21)18-10-14-8-9-23-11-24-14/h2-5,14H,6-11H2,1H3,(H,18,21)/t14-/m0/s1.
What are the key properties of N-[[(4S)-1,3-dioxan-4-yl]methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-[[(4S)-1,3-dioxan-4-yl]methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 347.37 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-1,3-dioxan-4-yl]methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 97000305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).