3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione

C16H20N2O3S — CID 121157092

IUPAC3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C(C1CC2C=CC1C2)N1CCC(N2C(=O)CSC2=O)CC1
InChIInChI=1S/C16H20N2O3S/c19-14-9-22-16(21)18(14)12-3-5-17(6-4-12)15(20)13-8-10-1-2-11(13)7-10/h1-2,10-13H,3-9H2
InChIKeyDUTNJGSBDDOZAQ-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.88
Rot. Bonds2

About 3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione

3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 121157092) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione
PubChem CID121157092
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C(C1CC2C=CC1C2)N1CCC(N2C(=O)CSC2=O)CC1
InChIInChI=1S/C16H20N2O3S/c19-14-9-22-16(21)18(14)12-3-5-17(6-4-12)15(20)13-8-10-1-2-11(13)7-10/h1-2,10-13H,3-9H2
InChIKeyDUTNJGSBDDOZAQ-UHFFFAOYSA-N
XLogP1.88
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione (CID 121157092) is 3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione is O=C(C1CC2C=CC1C2)N1CCC(N2C(=O)CSC2=O)CC1.
What is the InChIKey of 3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is DUTNJGSBDDOZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c19-14-9-22-16(21)18(14)12-3-5-17(6-4-12)15(20)13-8-10-1-2-11(13)7-10/h1-2,10-13H,3-9H2.
What are the key properties of 3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione?
3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 320.41 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 121157092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).