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

C19H19ClN2O4S2 — CID 74224274

IUPAC(3aS,8bR)-1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-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)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/t15-,18+/m0/s1
InChIKeyCHYAIDMKYKSTPP-MAUKXSAKSA-N
MW438.96 g/mol
LogP3.67
Rot. Bonds3

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

(3aS,8bR)-1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 74224274) has the molecular formula C19H19ClN2O4S2 and a molecular weight of 438.96 g/mol. Its IUPAC name is (3aS,8bR)-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 Name(3aS,8bR)-1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID74224274
Molecular FormulaC19H19ClN2O4S2
Molecular Weight438.96 g/mol
Exact Mass438.05
IUPAC Name(3aS,8bR)-1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-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)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/t15-,18+/m0/s1
InChIKeyCHYAIDMKYKSTPP-MAUKXSAKSA-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

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-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 (3aS,8bR)-1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (CID 74224274) is (3aS,8bR)-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 (3aS,8bR)-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 (3aS,8bR)-1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-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)c2ccc(Cl)s2)CC1.
What is the InChIKey of (3aS,8bR)-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-MAUKXSAKSA-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/t15-,18+/m0/s1.
What are the key properties of (3aS,8bR)-1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
(3aS,8bR)-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 (3aS,8bR)-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 74224274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).