(1,1-dioxothiolan-3-yl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone

C19H22N2O4S — CID 170503250

IUPAC(1,1-dioxothiolan-3-yl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCc2oc(CCc3ccccc3)nc2C1
InChIInChI=1S/C19H22N2O4S/c22-19(15-9-11-26(23,24)13-15)21-10-8-17-16(12-21)20-18(25-17)7-6-14-4-2-1-3-5-14/h1-5,15H,6-13H2
InChIKeyKMPUUJFFHRGPIB-UHFFFAOYSA-N
MW374.46 g/mol
LogP1.78
Rot. Bonds4

About (1,1-dioxothiolan-3-yl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone

(1,1-dioxothiolan-3-yl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 170503250) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID170503250
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(1,1-dioxothiolan-3-yl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCc2oc(CCc3ccccc3)nc2C1
InChIInChI=1S/C19H22N2O4S/c22-19(15-9-11-26(23,24)13-15)21-10-8-17-16(12-21)20-18(25-17)7-6-14-4-2-1-3-5-14/h1-5,15H,6-13H2
InChIKeyKMPUUJFFHRGPIB-UHFFFAOYSA-N
XLogP1.78
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1,1-dioxothiolan-3-yl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone with MolForge

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Related Compounds

[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;hydrochloride
CID 171709068
1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
CID 169415488
1-[4-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]piperidin-1-yl]ethanone
CID 169413357
[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170505005
(2S)-2-amino-3-hydroxy-1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
CID 171910348
[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
CID 170508885
(2-chloro-6-fluorophenyl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 169421733
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methanone
CID 170512212
4-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1-cyclopentylpyrrolidin-2-one
CID 170512642
[(3R)-1,1-dioxothiolan-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 95601653
3-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyridazin-6-one
CID 169411090
[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 170503368

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of (1,1-dioxothiolan-3-yl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone (CID 170503250) is (1,1-dioxothiolan-3-yl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone is O=C(C1CCS(=O)(=O)C1)N1CCc2oc(CCc3ccccc3)nc2C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is KMPUUJFFHRGPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c22-19(15-9-11-26(23,24)13-15)21-10-8-17-16(12-21)20-18(25-17)7-6-14-4-2-1-3-5-14/h1-5,15H,6-13H2.
What are the key properties of (1,1-dioxothiolan-3-yl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?
(1,1-dioxothiolan-3-yl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 374.46 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 170503250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).