1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

C19H19ClN2O4S2 — CID 3776031

IUPAC1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESO=C1OC2Cc3ccccc3C2N1C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C19H19ClN2O4S2/c20-16-5-6-17(27-16)28(24,25)21-9-7-13(8-10-21)22-18-14-4-2-1-3-12(14)11-15(18)26-19(22)23/h1-6,13,15,18H,7-11H2
InChIKeyCHYAIDMKYKSTPP-UHFFFAOYSA-N
MW438.96 g/mol
LogP3.67
Rot. Bonds3

About 1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 3776031) has the molecular formula C19H19ClN2O4S2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID3776031
Molecular FormulaC19H19ClN2O4S2
Molecular Weight438.96 g/mol
Exact Mass438.05
IUPAC Name1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESO=C1OC2Cc3ccccc3C2N1C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C19H19ClN2O4S2/c20-16-5-6-17(27-16)28(24,25)21-9-7-13(8-10-21)22-18-14-4-2-1-3-12(14)11-15(18)26-19(22)23/h1-6,13,15,18H,7-11H2
InChIKeyCHYAIDMKYKSTPP-UHFFFAOYSA-N
XLogP3.67
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of 1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (CID 3776031) is 1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.
What is the SMILES notation for 1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for 1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is O=C1OC2Cc3ccccc3C2N1C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is CHYAIDMKYKSTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S2/c20-16-5-6-17(27-16)28(24,25)21-9-7-13(8-10-21)22-18-14-4-2-1-3-12(14)11-15(18)26-19(22)23/h1-6,13,15,18H,7-11H2.
What are the key properties of 1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 438.96 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 3776031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).