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

C25H28N2O5S — CID 5016051

IUPAC1-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCOc1ccc(SCC(=O)N2CCC(N3C(=O)OC4Cc5ccccc5C43)CC2)cc1OC
InChIInChI=1S/C25H28N2O5S/c1-30-20-8-7-18(14-21(20)31-2)33-15-23(28)26-11-9-17(10-12-26)27-24-19-6-4-3-5-16(19)13-22(24)32-25(27)29/h3-8,14,17,22,24H,9-13,15H2,1-2H3
InChIKeyZGGRRXIZWNKFBL-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.91
Rot. Bonds6

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

1-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 5016051) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is 1-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name1-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID5016051
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name1-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCOc1ccc(SCC(=O)N2CCC(N3C(=O)OC4Cc5ccccc5C43)CC2)cc1OC
InChIInChI=1S/C25H28N2O5S/c1-30-20-8-7-18(14-21(20)31-2)33-15-23(28)26-11-9-17(10-12-26)27-24-19-6-4-3-5-16(19)13-22(24)32-25(27)29/h3-8,14,17,22,24H,9-13,15H2,1-2H3
InChIKeyZGGRRXIZWNKFBL-UHFFFAOYSA-N
XLogP3.91
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one with MolForge

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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
(4S,5R)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 74225021
1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 3675018
1-[1-[2-(2-phenoxyethylsulfanyl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 3779596
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
methyl (4S)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 74226831
(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
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
N-[2-[4-[(3aS,8bR)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]piperidin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 23912293
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
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
(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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of 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) is 1-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]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-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for 1-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is COc1ccc(SCC(=O)N2CCC(N3C(=O)OC4Cc5ccccc5C43)CC2)cc1OC.
What is the InChIKey of 1-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is ZGGRRXIZWNKFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-30-20-8-7-18(14-21(20)31-2)33-15-23(28)26-11-9-17(10-12-26)27-24-19-6-4-3-5-16(19)13-22(24)32-25(27)29/h3-8,14,17,22,24H,9-13,15H2,1-2H3.
What are the key properties of 1-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
1-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 468.58 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 5016051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).