N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide

C28H26N2O5 — CID 92742928

IUPACN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide
SMILESCc1oc(-c2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)cc2)nc1COc1ccccc1
InChIInChI=1S/C28H26N2O5/c1-18(22-12-13-25-26(16-22)33-15-14-32-25)29-27(31)20-8-10-21(11-9-20)28-30-24(19(2)35-28)17-34-23-6-4-3-5-7-23/h3-13,16,18H,14-15,17H2,1-2H3,(H,29,31)/t18-/m0/s1
InChIKeyRXEOEBCDOCHGCD-SFHVURJKSA-N
MW470.53 g/mol
LogP5.49
Rot. Bonds7

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide (PubChem CID 92742928) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide
PubChem CID92742928
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide
SMILESCc1oc(-c2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)cc2)nc1COc1ccccc1
InChIInChI=1S/C28H26N2O5/c1-18(22-12-13-25-26(16-22)33-15-14-32-25)29-27(31)20-8-10-21(11-9-20)28-30-24(19(2)35-28)17-34-23-6-4-3-5-7-23/h3-13,16,18H,14-15,17H2,1-2H3,(H,29,31)/t18-/m0/s1
InChIKeyRXEOEBCDOCHGCD-SFHVURJKSA-N
XLogP5.49
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]-N-propan-2-ylbenzamide
CID 20916591
4-[5-methyl-4-[(4-methylphenoxy)methyl]-1,3-oxazol-2-yl]-N-propan-2-ylbenzamide
CID 20916648
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 39496191
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethoxy)benzamide
CID 40920170
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-prop-2-enoxybenzamide
CID 133230488
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenoxyacetamide
CID 92540665
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272
N-methyl-4-[5-methyl-4-[(4-methylphenoxy)methyl]-1,3-oxazol-2-yl]benzamide
CID 20916670
N-(2,4-dimethoxyphenyl)-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide
CID 45106624
(1R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethanamine
CID 142052737
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
CID 27839938
4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 6552812

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide?
The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide (CID 92742928) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide.
What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide?
The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide is Cc1oc(-c2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)cc2)nc1COc1ccccc1.
What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide?
The InChIKey is RXEOEBCDOCHGCD-SFHVURJKSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-18(22-12-13-25-26(16-22)33-15-14-32-25)29-27(31)20-8-10-21(11-9-20)28-30-24(19(2)35-28)17-34-23-6-4-3-5-7-23/h3-13,16,18H,14-15,17H2,1-2H3,(H,29,31)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide?
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide has a molecular weight of 470.53 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide is sourced from PubChem (CID 92742928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).