N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide

C18H22N2O3 — CID 100750901

IUPACN-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
SMILESCc1noc(C)c1CCC(=O)NC[C@@H]1Cc2ccccc2CO1
InChIInChI=1S/C18H22N2O3/c1-12-17(13(2)23-20-12)7-8-18(21)19-10-16-9-14-5-3-4-6-15(14)11-22-16/h3-6,16H,7-11H2,1-2H3,(H,19,21)/t16-/m0/s1
InChIKeyXKXGLTROXOOUBW-INIZCTEOSA-N
MW314.39 g/mol
LogP2.48
Rot. Bonds5

About N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide

N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide (PubChem CID 100750901) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
PubChem CID100750901
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC NameN-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
SMILESCc1noc(C)c1CCC(=O)NC[C@@H]1Cc2ccccc2CO1
InChIInChI=1S/C18H22N2O3/c1-12-17(13(2)23-20-12)7-8-18(21)19-10-16-9-14-5-3-4-6-15(14)11-22-16/h3-6,16H,7-11H2,1-2H3,(H,19,21)/t16-/m0/s1
InChIKeyXKXGLTROXOOUBW-INIZCTEOSA-N
XLogP2.48
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
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N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide
CID 100750967
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]propanamide
CID 110908981
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide?
The IUPAC name of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide (CID 100750901) is N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide.
What is the SMILES notation for N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide?
The canonical SMILES for N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide is Cc1noc(C)c1CCC(=O)NC[C@@H]1Cc2ccccc2CO1.
What is the InChIKey of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide?
The InChIKey is XKXGLTROXOOUBW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12-17(13(2)23-20-12)7-8-18(21)19-10-16-9-14-5-3-4-6-15(14)11-22-16/h3-6,16H,7-11H2,1-2H3,(H,19,21)/t16-/m0/s1.
What are the key properties of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide?
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide has a molecular weight of 314.39 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide is sourced from PubChem (CID 100750901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).