1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine

C13H17N3OS — CID 62645545

IUPAC1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(N)Cc1noc(-c2cc3c(s2)CCC3)n1
InChIInChI=1S/C13H17N3OS/c1-2-9(14)7-12-15-13(17-16-12)11-6-8-4-3-5-10(8)18-11/h6,9H,2-5,7,14H2,1H3
InChIKeyJONHMDMHODTHIP-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.57
Rot. Bonds4

About 1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine

1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine (PubChem CID 62645545) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine.

Molecular Properties

Compound Name1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine
PubChem CID62645545
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(N)Cc1noc(-c2cc3c(s2)CCC3)n1
InChIInChI=1S/C13H17N3OS/c1-2-9(14)7-12-15-13(17-16-12)11-6-8-4-3-5-10(8)18-11/h6,9H,2-5,7,14H2,1H3
InChIKeyJONHMDMHODTHIP-UHFFFAOYSA-N
XLogP2.57
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The IUPAC name of 1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine (CID 62645545) is 1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine.
What is the SMILES notation for 1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The canonical SMILES for 1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine is CCC(N)Cc1noc(-c2cc3c(s2)CCC3)n1.
What is the InChIKey of 1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The InChIKey is JONHMDMHODTHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-2-9(14)7-12-15-13(17-16-12)11-6-8-4-3-5-10(8)18-11/h6,9H,2-5,7,14H2,1H3.
What are the key properties of 1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine has a molecular weight of 263.37 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine is sourced from PubChem (CID 62645545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).