2-(3,4-dihydro-1H-isochromen-1-yl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]acetamide

C20H25N3O5 — CID 126822586

IUPAC2-(3,4-dihydro-1H-isochromen-1-yl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]acetamide
SMILESCOCc1noc(C2(NC(=O)CC3OCCc4ccccc43)CCOCC2)n1
InChIInChI=1S/C20H25N3O5/c1-25-13-17-21-19(28-23-17)20(7-10-26-11-8-20)22-18(24)12-16-15-5-3-2-4-14(15)6-9-27-16/h2-5,16H,6-13H2,1H3,(H,22,24)
InChIKeyWJCATTICVWQVNY-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.04
Rot. Bonds6

About 2-(3,4-dihydro-1H-isochromen-1-yl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]acetamide

2-(3,4-dihydro-1H-isochromen-1-yl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]acetamide (PubChem CID 126822586) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-yl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-yl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]acetamide
PubChem CID126822586
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-yl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]acetamide
SMILESCOCc1noc(C2(NC(=O)CC3OCCc4ccccc43)CCOCC2)n1
InChIInChI=1S/C20H25N3O5/c1-25-13-17-21-19(28-23-17)20(7-10-26-11-8-20)22-18(24)12-16-15-5-3-2-4-14(15)6-9-27-16/h2-5,16H,6-13H2,1H3,(H,22,24)
InChIKeyWJCATTICVWQVNY-UHFFFAOYSA-N
XLogP2.04
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]acetamide
CID 124622194
methyl 2-[6-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-2-pyridinyl]acetate
CID 129400445
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120826800
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethylpiperidin-4-yl)ethanone
CID 116568102
N-(1-amino-2-methylpropan-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119524618
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1R)-1-(2H-tetrazol-5-yl)butyl]acetamide
CID 99814771
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(6-methyl-5-nitro-2-pyridinyl)acetamide
CID 97066159
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
CID 99107193
N-(3-aminopropyl)-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119408439
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-methylpropylsulfonyl)acetamide
CID 99234418
2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbutanoic acid
CID 119199061
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[(4-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]acetamide
CID 71850746

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]acetamide?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]acetamide (CID 126822586) is 2-(3,4-dihydro-1H-isochromen-1-yl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]acetamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-yl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]acetamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-yl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]acetamide is COCc1noc(C2(NC(=O)CC3OCCc4ccccc43)CCOCC2)n1.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-yl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]acetamide?
The InChIKey is WJCATTICVWQVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-25-13-17-21-19(28-23-17)20(7-10-26-11-8-20)22-18(24)12-16-15-5-3-2-4-14(15)6-9-27-16/h2-5,16H,6-13H2,1H3,(H,22,24).
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-yl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]acetamide?
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]acetamide has a molecular weight of 387.44 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-1-yl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]acetamide is sourced from PubChem (CID 126822586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).