5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole

C14H23N3OS — CID 65129615

IUPAC5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCCCSCc1noc(C2CC3CCCCC3N2)n1
InChIInChI=1S/C14H23N3OS/c1-2-7-19-9-13-16-14(18-17-13)12-8-10-5-3-4-6-11(10)15-12/h10-12,15H,2-9H2,1H3
InChIKeyYMMFXUVDMREOQB-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.31
Rot. Bonds5

About 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole

5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 65129615) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID65129615
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCCCSCc1noc(C2CC3CCCCC3N2)n1
InChIInChI=1S/C14H23N3OS/c1-2-7-19-9-13-16-14(18-17-13)12-8-10-5-3-4-6-11(10)15-12/h10-12,15H,2-9H2,1H3
InChIKeyYMMFXUVDMREOQB-UHFFFAOYSA-N
XLogP3.31
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-butyl-1,2,4-oxadiazole
CID 79404883
5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 61392856
5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-(2-methoxyethyl)-1,2,4-oxadiazole
CID 66470286
5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
CID 65130222
N-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65134418
5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
CID 104899235
2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106525348
5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-pyrrolidin-1-yl-1,2,4-oxadiazole
CID 116806784
2-[5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,4-oxadiazol-3-yl]-N,N-dimethylethanamine
CID 115345462
5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazole;hydrochloride
CID 120893605
5-(azepan-2-yl)-3-(ethylsulfanylmethyl)-1,2,4-oxadiazole
CID 65131185
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
CID 79608814

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole (CID 65129615) is 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole is CCCSCc1noc(C2CC3CCCCC3N2)n1.
What is the InChIKey of 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is YMMFXUVDMREOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-2-7-19-9-13-16-14(18-17-13)12-8-10-5-3-4-6-11(10)15-12/h10-12,15H,2-9H2,1H3.
What are the key properties of 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole?
5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 281.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 65129615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).