N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide

C15H16N2O3 — CID 100751269

IUPACN-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)NC[C@@H]1Cc2ccccc2CO1
InChIInChI=1S/C15H16N2O3/c1-10-14(8-17-20-10)15(18)16-7-13-6-11-4-2-3-5-12(11)9-19-13/h2-5,8,13H,6-7,9H2,1H3,(H,16,18)/t13-/m0/s1
InChIKeyGDMBZLHGRLSKAD-ZDUSSCGKSA-N
MW272.30 g/mol
LogP1.85
Rot. Bonds3

About N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide

N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 100751269) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID100751269
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC NameN-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)NC[C@@H]1Cc2ccccc2CO1
InChIInChI=1S/C15H16N2O3/c1-10-14(8-17-20-10)15(18)16-7-13-6-11-4-2-3-5-12(11)9-19-13/h2-5,8,13H,6-7,9H2,1H3,(H,16,18)/t13-/m0/s1
InChIKeyGDMBZLHGRLSKAD-ZDUSSCGKSA-N
XLogP1.85
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide
CID 90635386
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-4-methylthiadiazole-5-carboxamide
CID 100751090
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-2-oxopyridine-3-carboxamide
CID 90635122
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 100750901
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-fluorobenzamide
CID 90635197
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 61367776
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide
CID 100750944
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-methoxybenzamide
CID 90635187
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenoxyacetamide
CID 91626502
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide
CID 100750973
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenyl)acetamide
CID 90635248
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide
CID 100750967

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 100751269) is N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1oncc1C(=O)NC[C@@H]1Cc2ccccc2CO1.
What is the InChIKey of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is GDMBZLHGRLSKAD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10-14(8-17-20-10)15(18)16-7-13-6-11-4-2-3-5-12(11)9-19-13/h2-5,8,13H,6-7,9H2,1H3,(H,16,18)/t13-/m0/s1.
What are the key properties of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide?
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 272.30 g/mol, XLogP of 1.85, 3 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]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 100751269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).