(3aR,8bS)-1-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

C19H20N2O4S2 — CID 74228275

IUPAC(3aR,8bS)-1-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2Cc3ccccc3[C@@H]2N1C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C19H20N2O4S2/c22-19-21(18-15-5-2-1-4-13(15)12-16(18)25-19)14-7-9-20(10-8-14)27(23,24)17-6-3-11-26-17/h1-6,11,14,16,18H,7-10,12H2/t16-,18+/m1/s1
InChIKeyYBVHIKGBWRHWMP-AEFFLSMTSA-N
MW404.51 g/mol
LogP3.02
Rot. Bonds3

About (3aR,8bS)-1-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

(3aR,8bS)-1-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 74228275) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (3aR,8bS)-1-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,8bS)-1-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID74228275
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name(3aR,8bS)-1-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2Cc3ccccc3[C@@H]2N1C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C19H20N2O4S2/c22-19-21(18-15-5-2-1-4-13(15)12-16(18)25-19)14-7-9-20(10-8-14)27(23,24)17-6-3-11-26-17/h1-6,11,14,16,18H,7-10,12H2/t16-,18+/m1/s1
InChIKeyYBVHIKGBWRHWMP-AEFFLSMTSA-N
XLogP3.02
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-1-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,8bS)-1-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (CID 74228275) is (3aR,8bS)-1-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,8bS)-1-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,8bS)-1-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is O=C1O[C@@H]2Cc3ccccc3[C@@H]2N1C1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of (3aR,8bS)-1-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is YBVHIKGBWRHWMP-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c22-19-21(18-15-5-2-1-4-13(15)12-16(18)25-19)14-7-9-20(10-8-14)27(23,24)17-6-3-11-26-17/h1-6,11,14,16,18H,7-10,12H2/t16-,18+/m1/s1.
What are the key properties of (3aR,8bS)-1-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
(3aR,8bS)-1-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 404.51 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-1-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 74228275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).