2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine

C13H17N3OS2 — CID 114915935

IUPAC2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine
SMILESCc1csc(-c2nc(CSC3CCCC3)no2)c1N
InChIInChI=1S/C13H17N3OS2/c1-8-6-19-12(11(8)14)13-15-10(16-17-13)7-18-9-4-2-3-5-9/h6,9H,2-5,7,14H2,1H3
InChIKeyKQHJZYKZZWYXRH-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.86
Rot. Bonds4

About 2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine

2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine (PubChem CID 114915935) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine.

Molecular Properties

Compound Name2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine
PubChem CID114915935
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC Name2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine
SMILESCc1csc(-c2nc(CSC3CCCC3)no2)c1N
InChIInChI=1S/C13H17N3OS2/c1-8-6-19-12(11(8)14)13-15-10(16-17-13)7-18-9-4-2-3-5-9/h6,9H,2-5,7,14H2,1H3
InChIKeyKQHJZYKZZWYXRH-UHFFFAOYSA-N
XLogP3.86
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine?
The IUPAC name of 2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine (CID 114915935) is 2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine.
What is the SMILES notation for 2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine?
The canonical SMILES for 2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine is Cc1csc(-c2nc(CSC3CCCC3)no2)c1N.
What is the InChIKey of 2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine?
The InChIKey is KQHJZYKZZWYXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS2/c1-8-6-19-12(11(8)14)13-15-10(16-17-13)7-18-9-4-2-3-5-9/h6,9H,2-5,7,14H2,1H3.
What are the key properties of 2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine?
2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine has a molecular weight of 295.43 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine is sourced from PubChem (CID 114915935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).