1-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C19H21N5O3S — CID 170504803

IUPAC1-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOC(c1ccccc1)c1nc2c(o1)CCN(C(=O)CSc1nncn1C)C2
InChIInChI=1S/C19H21N5O3S/c1-23-12-20-22-19(23)28-11-16(25)24-9-8-15-14(10-24)21-18(27-15)17(26-2)13-6-4-3-5-7-13/h3-7,12,17H,8-11H2,1-2H3
InChIKeySONQEOZXGNNWIL-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.22
Rot. Bonds6

About 1-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 170504803) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 1-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID170504803
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name1-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOC(c1ccccc1)c1nc2c(o1)CCN(C(=O)CSc1nncn1C)C2
InChIInChI=1S/C19H21N5O3S/c1-23-12-20-22-19(23)28-11-16(25)24-9-8-15-14(10-24)21-18(27-15)17(26-2)13-6-4-3-5-7-13/h3-7,12,17H,8-11H2,1-2H3
InChIKeySONQEOZXGNNWIL-UHFFFAOYSA-N
XLogP2.22
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-pyridazin-3-ylmethanone
CID 169414930
2-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 170505516
[4-(hydroxymethyl)oxan-4-yl]-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170506982
[4-(hydroxymethyl)-2-pyridinyl]-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170506103
(1-tert-butylpyrrol-3-yl)-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170502863
[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 169418372
imidazo[1,2-a]pyrimidin-2-yl-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170506007
1-(7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 167817533
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2962917
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]ethanone
CID 25395374
1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 125166955
1-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-pyridin-2-ylpropan-1-one
CID 169410942

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 170504803) is 1-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is COC(c1ccccc1)c1nc2c(o1)CCN(C(=O)CSc1nncn1C)C2.
What is the InChIKey of 1-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is SONQEOZXGNNWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-23-12-20-22-19(23)28-11-16(25)24-9-8-15-14(10-24)21-18(27-15)17(26-2)13-6-4-3-5-7-13/h3-7,12,17H,8-11H2,1-2H3.
What are the key properties of 1-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 399.48 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 170504803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).