3-[4-[3-(3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid

C25H27N3O3S — CID 76777820

IUPAC3-[4-[3-(3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
SMILESCc1sc(-c2noc(-c3ccc(NC4CCC(C(=O)O)C4)cc3)n2)c2c1C1C(C2)C1(C)C
InChIInChI=1S/C25H27N3O3S/c1-12-19-17(11-18-20(19)25(18,2)3)21(32-12)22-27-23(31-28-22)13-4-7-15(8-5-13)26-16-9-6-14(10-16)24(29)30/h4-5,7-8,14,16,18,20,26H,6,9-11H2,1-3H3,(H,29,30)
InChIKeyHVOOPODPYOBIPH-UHFFFAOYSA-N
MW449.58 g/mol
LogP5.73
Rot. Bonds5

About 3-[4-[3-(3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid

3-[4-[3-(3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid (PubChem CID 76777820) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-[4-[3-(3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[3-(3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
PubChem CID76777820
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name3-[4-[3-(3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
SMILESCc1sc(-c2noc(-c3ccc(NC4CCC(C(=O)O)C4)cc3)n2)c2c1C1C(C2)C1(C)C
InChIInChI=1S/C25H27N3O3S/c1-12-19-17(11-18-20(19)25(18,2)3)21(32-12)22-27-23(31-28-22)13-4-7-15(8-5-13)26-16-9-6-14(10-16)24(29)30/h4-5,7-8,14,16,18,20,26H,6,9-11H2,1-3H3,(H,29,30)
InChIKeyHVOOPODPYOBIPH-UHFFFAOYSA-N
XLogP5.73
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[3-(3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[4-[3-(3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid (CID 76777820) is 3-[4-[3-(3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[4-[3-(3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[4-[3-(3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid is Cc1sc(-c2noc(-c3ccc(NC4CCC(C(=O)O)C4)cc3)n2)c2c1C1C(C2)C1(C)C.
What is the InChIKey of 3-[4-[3-(3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
The InChIKey is HVOOPODPYOBIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-12-19-17(11-18-20(19)25(18,2)3)21(32-12)22-27-23(31-28-22)13-4-7-15(8-5-13)26-16-9-6-14(10-16)24(29)30/h4-5,7-8,14,16,18,20,26H,6,9-11H2,1-3H3,(H,29,30).
What are the key properties of 3-[4-[3-(3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
3-[4-[3-(3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid has a molecular weight of 449.58 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 76777820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).