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

C18H22N2O5S — CID 3675018

IUPAC1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCS(=O)(=O)CC(=O)N1CCC(N2C(=O)OC3Cc4ccccc4C32)CC1
InChIInChI=1S/C18H22N2O5S/c1-26(23,24)11-16(21)19-8-6-13(7-9-19)20-17-14-5-3-2-4-12(14)10-15(17)25-18(20)22/h2-5,13,15,17H,6-11H2,1H3
InChIKeyPSUZHXDSNGODLE-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.14
Rot. Bonds3

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

1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 3675018) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID3675018
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCS(=O)(=O)CC(=O)N1CCC(N2C(=O)OC3Cc4ccccc4C32)CC1
InChIInChI=1S/C18H22N2O5S/c1-26(23,24)11-16(21)19-8-6-13(7-9-19)20-17-14-5-3-2-4-12(14)10-15(17)25-18(20)22/h2-5,13,15,17H,6-11H2,1H3
InChIKeyPSUZHXDSNGODLE-UHFFFAOYSA-N
XLogP1.14
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of 1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (CID 3675018) is 1-[1-(2-methylsulfonylacetyl)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-methylsulfonylacetyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for 1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is CS(=O)(=O)CC(=O)N1CCC(N2C(=O)OC3Cc4ccccc4C32)CC1.
What is the InChIKey of 1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is PSUZHXDSNGODLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-26(23,24)11-16(21)19-8-6-13(7-9-19)20-17-14-5-3-2-4-12(14)10-15(17)25-18(20)22/h2-5,13,15,17H,6-11H2,1H3.
What are the key properties of 1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 378.45 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 3675018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).