2-[5-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylacetamide

C15H19N3O2S — CID 71852030

IUPAC2-[5-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1noc(-c2cc3c(s2)CCCCCC3)n1
InChIInChI=1S/C15H19N3O2S/c1-16-14(19)9-13-17-15(20-18-13)12-8-10-6-4-2-3-5-7-11(10)21-12/h8H,2-7,9H2,1H3,(H,16,19)
InChIKeyRDEBWMDKXVGGSE-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.75
Rot. Bonds3

About 2-[5-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylacetamide

2-[5-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylacetamide (PubChem CID 71852030) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[5-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylacetamide
PubChem CID71852030
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-[5-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1noc(-c2cc3c(s2)CCCCCC3)n1
InChIInChI=1S/C15H19N3O2S/c1-16-14(19)9-13-17-15(20-18-13)12-8-10-6-4-2-3-5-7-11(10)21-12/h8H,2-7,9H2,1H3,(H,16,19)
InChIKeyRDEBWMDKXVGGSE-UHFFFAOYSA-N
XLogP2.75
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylacetamide?
The IUPAC name of 2-[5-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylacetamide (CID 71852030) is 2-[5-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[5-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[5-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylacetamide is CNC(=O)Cc1noc(-c2cc3c(s2)CCCCCC3)n1.
What is the InChIKey of 2-[5-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylacetamide?
The InChIKey is RDEBWMDKXVGGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-16-14(19)9-13-17-15(20-18-13)12-8-10-6-4-2-3-5-7-11(10)21-12/h8H,2-7,9H2,1H3,(H,16,19).
What are the key properties of 2-[5-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylacetamide?
2-[5-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylacetamide has a molecular weight of 305.40 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylacetamide is sourced from PubChem (CID 71852030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).