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

C13H17N3OS — CID 61326729

IUPAC2-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(C)(N)c1noc(-c2cc3c(s2)CCC3)n1
InChIInChI=1S/C13H17N3OS/c1-3-13(2,14)12-15-11(17-16-12)10-7-8-5-4-6-9(8)18-10/h7H,3-6,14H2,1-2H3
InChIKeyNNCDAQAHNISFTE-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.87
Rot. Bonds3

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

2-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine (PubChem CID 61326729) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine.

Molecular Properties

Compound Name2-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine
PubChem CID61326729
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(C)(N)c1noc(-c2cc3c(s2)CCC3)n1
InChIInChI=1S/C13H17N3OS/c1-3-13(2,14)12-15-11(17-16-12)10-7-8-5-4-6-9(8)18-10/h7H,3-6,14H2,1-2H3
InChIKeyNNCDAQAHNISFTE-UHFFFAOYSA-N
XLogP2.87
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The IUPAC name of 2-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine (CID 61326729) is 2-[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 2-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The canonical SMILES for 2-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine is CCC(C)(N)c1noc(-c2cc3c(s2)CCC3)n1.
What is the InChIKey of 2-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The InChIKey is NNCDAQAHNISFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-3-13(2,14)12-15-11(17-16-12)10-7-8-5-4-6-9(8)18-10/h7H,3-6,14H2,1-2H3.
What are the key properties of 2-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
2-[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 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine is sourced from PubChem (CID 61326729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).