5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazole

C14H18N4O2 — CID 138017434

IUPAC5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazole
SMILESCc1nc(-c2noc([C@@]34CCCC[C@@H]3NCC4)n2)co1
InChIInChI=1S/C14H18N4O2/c1-9-16-10(8-19-9)12-17-13(20-18-12)14-5-3-2-4-11(14)15-7-6-14/h8,11,15H,2-7H2,1H3/t11-,14+/m0/s1
InChIKeySCTXMLHFAIXMPR-SMDDNHRTSA-N
MW274.32 g/mol
LogP2.21
Rot. Bonds2

About 5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazole

5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazole (PubChem CID 138017434) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazole
PubChem CID138017434
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazole
SMILESCc1nc(-c2noc([C@@]34CCCC[C@@H]3NCC4)n2)co1
InChIInChI=1S/C14H18N4O2/c1-9-16-10(8-19-9)12-17-13(20-18-12)14-5-3-2-4-11(14)15-7-6-14/h8,11,15H,2-7H2,1H3/t11-,14+/m0/s1
InChIKeySCTXMLHFAIXMPR-SMDDNHRTSA-N
XLogP2.21
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazole (CID 138017434) is 5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazole is Cc1nc(-c2noc([C@@]34CCCC[C@@H]3NCC4)n2)co1.
What is the InChIKey of 5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazole?
The InChIKey is SCTXMLHFAIXMPR-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9-16-10(8-19-9)12-17-13(20-18-12)14-5-3-2-4-11(14)15-7-6-14/h8,11,15H,2-7H2,1H3/t11-,14+/m0/s1.
What are the key properties of 5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazole?
5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazole has a molecular weight of 274.32 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 138017434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).