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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Related Compounds

CID 75420358
CID 75420358
CID 10922568
CID 10922568
CID 50740146
CID 50740146
CID 50740151
CID 50740151
CID 92081849
CID 92081849
CID 98165213
CID 98165213
CID 98165214
CID 98165214
CID 98165215
CID 98165215
CID 98165216
CID 98165216
CID 121155253
CID 121155253
CID 121156937
CID 121156937
CID 132283457
CID 132283457

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).