2-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl]carbamoyl]cyclopentene-1-carboxylic acid

C21H21N3O4S — CID 72734423

About 2-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 72734423) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl]carbamoyl]cyclopentene-1-carboxylic acid
• PubChem CID: 72734423
• Molecular Formula: C21H21N3O4S
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.13
• IUPAC Name: 2-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl]carbamoyl]cyclopentene-1-carboxylic acid
• SMILES: O=C(O)C1=C(C(=O)Nc2sc3c(c2-c2nc(C4CC4)no2)C2CCC3C2)CCC1
• InChI: InChI=1S/C21H21N3O4S/c25-18(12-2-1-3-13(12)21(26)27)23-20-15(19-22-17(24-28-19)9-4-5-9)14-10-6-7-11(8-10)16(14)29-20/h9-11H,1-8H2,(H,23,25)(H,26,27)
• InChIKey: SPCRAHLPDBOXJB-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl]carbamoyl]cyclopentene-1-carboxylic acid?

The IUPAC name of 2-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl]carbamoyl]cyclopentene-1-carboxylic acid (CID 72734423) is 2-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl]carbamoyl]cyclopentene-1-carboxylic acid.

What is the SMILES notation for 2-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl]carbamoyl]cyclopentene-1-carboxylic acid?

The canonical SMILES for 2-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl]carbamoyl]cyclopentene-1-carboxylic acid is O=C(O)C1=C(C(=O)Nc2sc3c(c2-c2nc(C4CC4)no2)C2CCC3C2)CCC1.

What is the InChIKey of 2-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl]carbamoyl]cyclopentene-1-carboxylic acid?

The InChIKey is SPCRAHLPDBOXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c25-18(12-2-1-3-13(12)21(26)27)23-20-15(19-22-17(24-28-19)9-4-5-9)14-10-6-7-11(8-10)16(14)29-20/h9-11H,1-8H2,(H,23,25)(H,26,27).

What are the key properties of 2-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl]carbamoyl]cyclopentene-1-carboxylic acid?

2-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 411.48 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 72734423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).