1-[[5-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one

C22H27N5O3S2 — CID 42894094

IUPAC1-[[5-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
SMILESCC(C)(C)C1CCc2sc(-c3nnc(CSc4nnc(CN5CCCC5=O)o4)o3)cc2C1
InChIInChI=1S/C22H27N5O3S2/c1-22(2,3)14-6-7-15-13(9-14)10-16(32-15)20-25-24-18(29-20)12-31-21-26-23-17(30-21)11-27-8-4-5-19(27)28/h10,14H,4-9,11-12H2,1-3H3
InChIKeyZHOZSBRPJLIQTL-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.75
Rot. Bonds6

About 1-[[5-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one

1-[[5-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one (PubChem CID 42894094) has the molecular formula C22H27N5O3S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 1-[[5-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[5-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
PubChem CID42894094
Molecular FormulaC22H27N5O3S2
Molecular Weight473.62 g/mol
Exact Mass473.16
IUPAC Name1-[[5-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
SMILESCC(C)(C)C1CCc2sc(-c3nnc(CSc4nnc(CN5CCCC5=O)o4)o3)cc2C1
InChIInChI=1S/C22H27N5O3S2/c1-22(2,3)14-6-7-15-13(9-14)10-16(32-15)20-25-24-18(29-20)12-31-21-26-23-17(30-21)11-27-8-4-5-19(27)28/h10,14H,4-9,11-12H2,1-3H3
InChIKeyZHOZSBRPJLIQTL-UHFFFAOYSA-N
XLogP4.75
TPSA98.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[[5-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[5-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one (CID 42894094) is 1-[[5-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[5-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[5-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one is CC(C)(C)C1CCc2sc(-c3nnc(CSc4nnc(CN5CCCC5=O)o4)o3)cc2C1.
What is the InChIKey of 1-[[5-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?
The InChIKey is ZHOZSBRPJLIQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S2/c1-22(2,3)14-6-7-15-13(9-14)10-16(32-15)20-25-24-18(29-20)12-31-21-26-23-17(30-21)11-27-8-4-5-19(27)28/h10,14H,4-9,11-12H2,1-3H3.
What are the key properties of 1-[[5-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?
1-[[5-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one has a molecular weight of 473.62 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 42894094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).