1-[1-[2-(2-phenoxyethylsulfanyl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

C25H28N2O4S — CID 3779596

IUPAC1-[1-[2-(2-phenoxyethylsulfanyl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESO=C(CSCCOc1ccccc1)N1CCC(N2C(=O)OC3Cc4ccccc4C32)CC1
InChIInChI=1S/C25H28N2O4S/c28-23(17-32-15-14-30-20-7-2-1-3-8-20)26-12-10-19(11-13-26)27-24-21-9-5-4-6-18(21)16-22(24)31-25(27)29/h1-9,19,22,24H,10-17H2
InChIKeyYHSKYOXOLWQVBI-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.91
Rot. Bonds7

About 1-[1-[2-(2-phenoxyethylsulfanyl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

1-[1-[2-(2-phenoxyethylsulfanyl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 3779596) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is 1-[1-[2-(2-phenoxyethylsulfanyl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name1-[1-[2-(2-phenoxyethylsulfanyl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID3779596
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name1-[1-[2-(2-phenoxyethylsulfanyl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESO=C(CSCCOc1ccccc1)N1CCC(N2C(=O)OC3Cc4ccccc4C32)CC1
InChIInChI=1S/C25H28N2O4S/c28-23(17-32-15-14-30-20-7-2-1-3-8-20)26-12-10-19(11-13-26)27-24-21-9-5-4-6-18(21)16-22(24)31-25(27)29/h1-9,19,22,24H,10-17H2
InChIKeyYHSKYOXOLWQVBI-UHFFFAOYSA-N
XLogP3.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3aS,8bR)-1-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 23959923
1-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 5016051
2,2,2-trifluoro-N-[2-oxo-2-[4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)piperidin-1-yl]ethyl]acetamide
CID 3502204
(3aS,8bR)-1-[1-[2-[4-(furan-2-yl)pyrimidin-2-yl]sulfanylacetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 74224470
(3aS,8bR)-1-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 74225648
N-[2-oxo-2-[4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)piperidin-1-yl]ethyl]thiophene-2-carboxamide
CID 3675011
(3aS,8bR)-1-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 74224484
methyl 6-[4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)piperidine-1-carbonyl]pyridine-3-carboxylate
CID 3771364
4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-pyridin-3-ylpiperidine-1-carbothioamide
CID 3825194
4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carbothioamide
CID 3806442
N-[4-fluoro-2-[4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)piperidine-1-carbonyl]phenyl]acetamide
CID 5004977
1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 3680527

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-phenoxyethylsulfanyl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of 1-[1-[2-(2-phenoxyethylsulfanyl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (CID 3779596) is 1-[1-[2-(2-phenoxyethylsulfanyl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.
What is the SMILES notation for 1-[1-[2-(2-phenoxyethylsulfanyl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for 1-[1-[2-(2-phenoxyethylsulfanyl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is O=C(CSCCOc1ccccc1)N1CCC(N2C(=O)OC3Cc4ccccc4C32)CC1.
What is the InChIKey of 1-[1-[2-(2-phenoxyethylsulfanyl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is YHSKYOXOLWQVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c28-23(17-32-15-14-30-20-7-2-1-3-8-20)26-12-10-19(11-13-26)27-24-21-9-5-4-6-18(21)16-22(24)31-25(27)29/h1-9,19,22,24H,10-17H2.
What are the key properties of 1-[1-[2-(2-phenoxyethylsulfanyl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
1-[1-[2-(2-phenoxyethylsulfanyl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 452.58 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-phenoxyethylsulfanyl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 3779596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).