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

C19H24N2O3S — CID 23959923

IUPAC(3aS,8bR)-1-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCSCCC(=O)N1CCC(N2C(=O)O[C@H]3Cc4ccccc4[C@H]32)CC1
InChIInChI=1S/C19H24N2O3S/c1-25-11-8-17(22)20-9-6-14(7-10-20)21-18-15-5-3-2-4-13(15)12-16(18)24-19(21)23/h2-5,14,16,18H,6-12H2,1H3/t16-,18+/m0/s1
InChIKeyGNVYGQMJFZKTEH-FUHWJXTLSA-N
MW360.48 g/mol
LogP2.85
Rot. Bonds4

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

(3aS,8bR)-1-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 23959923) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is (3aS,8bR)-1-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,8bR)-1-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID23959923
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name(3aS,8bR)-1-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCSCCC(=O)N1CCC(N2C(=O)O[C@H]3Cc4ccccc4[C@H]32)CC1
InChIInChI=1S/C19H24N2O3S/c1-25-11-8-17(22)20-9-6-14(7-10-20)21-18-15-5-3-2-4-13(15)12-16(18)24-19(21)23/h2-5,14,16,18H,6-12H2,1H3/t16-,18+/m0/s1
InChIKeyGNVYGQMJFZKTEH-FUHWJXTLSA-N
XLogP2.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-1-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,8bR)-1-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (CID 23959923) is (3aS,8bR)-1-[1-(3-methylsulfanylpropanoyl)piperidin-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-(3-methylsulfanylpropanoyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,8bR)-1-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is CSCCC(=O)N1CCC(N2C(=O)O[C@H]3Cc4ccccc4[C@H]32)CC1.
What is the InChIKey of (3aS,8bR)-1-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is GNVYGQMJFZKTEH-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-25-11-8-17(22)20-9-6-14(7-10-20)21-18-15-5-3-2-4-13(15)12-16(18)24-19(21)23/h2-5,14,16,18H,6-12H2,1H3/t16-,18+/m0/s1.
What are the key properties of (3aS,8bR)-1-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
(3aS,8bR)-1-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 360.48 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-1-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 23959923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).