3-[1-(2-ethylbutanoyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione

C14H22N2O3S — CID 121157066

IUPAC3-[1-(2-ethylbutanoyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione
SMILESCCC(CC)C(=O)N1CCC(N2C(=O)CSC2=O)CC1
InChIInChI=1S/C14H22N2O3S/c1-3-10(4-2)13(18)15-7-5-11(6-8-15)16-12(17)9-20-14(16)19/h10-11H,3-9H2,1-2H3
InChIKeyZMHHIYZNAJLPOV-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.11
Rot. Bonds4

About 3-[1-(2-ethylbutanoyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione

3-[1-(2-ethylbutanoyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 121157066) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[1-(2-ethylbutanoyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-(2-ethylbutanoyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione
PubChem CID121157066
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-[1-(2-ethylbutanoyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione
SMILESCCC(CC)C(=O)N1CCC(N2C(=O)CSC2=O)CC1
InChIInChI=1S/C14H22N2O3S/c1-3-10(4-2)13(18)15-7-5-11(6-8-15)16-12(17)9-20-14(16)19/h10-11H,3-9H2,1-2H3
InChIKeyZMHHIYZNAJLPOV-UHFFFAOYSA-N
XLogP2.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethylbutanoyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[1-(2-ethylbutanoyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione (CID 121157066) is 3-[1-(2-ethylbutanoyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[1-(2-ethylbutanoyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[1-(2-ethylbutanoyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione is CCC(CC)C(=O)N1CCC(N2C(=O)CSC2=O)CC1.
What is the InChIKey of 3-[1-(2-ethylbutanoyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZMHHIYZNAJLPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-3-10(4-2)13(18)15-7-5-11(6-8-15)16-12(17)9-20-14(16)19/h10-11H,3-9H2,1-2H3.
What are the key properties of 3-[1-(2-ethylbutanoyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione?
3-[1-(2-ethylbutanoyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 298.41 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethylbutanoyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 121157066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).