2-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide

C20H27N3O2S2 — CID 78841596

IUPAC2-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide
SMILESCC(C)(C)C1CCc2sc(-c3nnc(SCC(=O)NCC4CC4)o3)cc2C1
InChIInChI=1S/C20H27N3O2S2/c1-20(2,3)14-6-7-15-13(8-14)9-16(27-15)18-22-23-19(25-18)26-11-17(24)21-10-12-4-5-12/h9,12,14H,4-8,10-11H2,1-3H3,(H,21,24)
InChIKeyCDKWHWSIVNRCKT-UHFFFAOYSA-N
MW405.59 g/mol
LogP4.57
Rot. Bonds6

About 2-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide

2-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide (PubChem CID 78841596) has the molecular formula C20H27N3O2S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is 2-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide
PubChem CID78841596
Molecular FormulaC20H27N3O2S2
Molecular Weight405.59 g/mol
Exact Mass405.15
IUPAC Name2-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide
SMILESCC(C)(C)C1CCc2sc(-c3nnc(SCC(=O)NCC4CC4)o3)cc2C1
InChIInChI=1S/C20H27N3O2S2/c1-20(2,3)14-6-7-15-13(8-14)9-16(27-15)18-22-23-19(25-18)26-11-17(24)21-10-12-4-5-12/h9,12,14H,4-8,10-11H2,1-3H3,(H,21,24)
InChIKeyCDKWHWSIVNRCKT-UHFFFAOYSA-N
XLogP4.57
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide with MolForge

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Related Compounds

2-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 84603420
N-(methylcarbamoyl)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 40671243
ethyl N-[2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]carbamate
CID 42902733
2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7421408
N-[(1S,2S)-2-methylcyclohexyl]-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11924768
(2S)-2-[[2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-propylpropanamide
CID 8568840
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
N-(1,3-benzodioxol-5-yl)-2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 17398597
2-[[5-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 51713277
methyl 2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7793269
N-(2-cyanoethyl)-N-methyl-2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 40671194
[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-thiophen-2-ylacetate
CID 43042979

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide?
The IUPAC name of 2-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide (CID 78841596) is 2-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide.
What is the SMILES notation for 2-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide?
The canonical SMILES for 2-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide is CC(C)(C)C1CCc2sc(-c3nnc(SCC(=O)NCC4CC4)o3)cc2C1.
What is the InChIKey of 2-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide?
The InChIKey is CDKWHWSIVNRCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S2/c1-20(2,3)14-6-7-15-13(8-14)9-16(27-15)18-22-23-19(25-18)26-11-17(24)21-10-12-4-5-12/h9,12,14H,4-8,10-11H2,1-3H3,(H,21,24).
What are the key properties of 2-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide?
2-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide has a molecular weight of 405.59 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide is sourced from PubChem (CID 78841596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).