2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone

C20H24N6O3 — CID 170504873

IUPAC2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
SMILESCOCc1nc2c(o1)CCN(C(=O)Cn1nc(-c3ccccc3)nc1[C@H](C)N)C2
InChIInChI=1S/C20H24N6O3/c1-13(21)20-23-19(14-6-4-3-5-7-14)24-26(20)11-18(27)25-9-8-16-15(10-25)22-17(29-16)12-28-2/h3-7,13H,8-12,21H2,1-2H3/t13-/m0/s1
InChIKeyURNNBRYMSXBERC-ZDUSSCGKSA-N
MW396.45 g/mol
LogP1.68
Rot. Bonds6

About 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone

2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone (PubChem CID 170504873) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
PubChem CID170504873
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
SMILESCOCc1nc2c(o1)CCN(C(=O)Cn1nc(-c3ccccc3)nc1[C@H](C)N)C2
InChIInChI=1S/C20H24N6O3/c1-13(21)20-23-19(14-6-4-3-5-7-14)24-26(20)11-18(27)25-9-8-16-15(10-25)22-17(29-16)12-28-2/h3-7,13H,8-12,21H2,1-2H3/t13-/m0/s1
InChIKeyURNNBRYMSXBERC-ZDUSSCGKSA-N
XLogP1.68
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;dihydrochloride
CID 154921383
2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride
CID 163341159
2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;hydrochloride
CID 171316830
1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 169415750
(E)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-phenylprop-2-en-1-one
CID 169413703
1H-benzimidazol-2-yl-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170511011
2-(1H-benzimidazol-2-ylmethoxy)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
CID 169414516
[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-(2-morpholin-4-ylphenyl)methanone
CID 169421079
2-[3-(cyclopropanecarbonyl)indol-1-yl]-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
CID 169421751
2-(3,4-dimethoxyphenyl)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
CID 169420314
2-(3-chlorophenoxy)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
CID 169413425
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
CID 170505931

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone (CID 170504873) is 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone is COCc1nc2c(o1)CCN(C(=O)Cn1nc(-c3ccccc3)nc1[C@H](C)N)C2.
What is the InChIKey of 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone?
The InChIKey is URNNBRYMSXBERC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-13(21)20-23-19(14-6-4-3-5-7-14)24-26(20)11-18(27)25-9-8-16-15(10-25)22-17(29-16)12-28-2/h3-7,13H,8-12,21H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone?
2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone has a molecular weight of 396.45 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 170504873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).