1-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-4-ethylcyclohexan-1-amine

C14H18ClN3OS — CID 80642521

IUPAC1-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-4-ethylcyclohexan-1-amine
SMILESCCC1CCC(N)(c2noc(-c3sccc3Cl)n2)CC1
InChIInChI=1S/C14H18ClN3OS/c1-2-9-3-6-14(16,7-4-9)13-17-12(19-18-13)11-10(15)5-8-20-11/h5,8-9H,2-4,6-7,16H2,1H3
InChIKeyWSELFYPYDYKNGS-UHFFFAOYSA-N
MW311.84 g/mol
LogP4.21
Rot. Bonds3

About 1-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-4-ethylcyclohexan-1-amine

1-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-4-ethylcyclohexan-1-amine (PubChem CID 80642521) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 1-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-4-ethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-4-ethylcyclohexan-1-amine
PubChem CID80642521
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name1-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-4-ethylcyclohexan-1-amine
SMILESCCC1CCC(N)(c2noc(-c3sccc3Cl)n2)CC1
InChIInChI=1S/C14H18ClN3OS/c1-2-9-3-6-14(16,7-4-9)13-17-12(19-18-13)11-10(15)5-8-20-11/h5,8-9H,2-4,6-7,16H2,1H3
InChIKeyWSELFYPYDYKNGS-UHFFFAOYSA-N
XLogP4.21
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-4-ethylcyclohexan-1-amine?
The IUPAC name of 1-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-4-ethylcyclohexan-1-amine (CID 80642521) is 1-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-4-ethylcyclohexan-1-amine.
What is the SMILES notation for 1-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-4-ethylcyclohexan-1-amine?
The canonical SMILES for 1-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-4-ethylcyclohexan-1-amine is CCC1CCC(N)(c2noc(-c3sccc3Cl)n2)CC1.
What is the InChIKey of 1-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-4-ethylcyclohexan-1-amine?
The InChIKey is WSELFYPYDYKNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-2-9-3-6-14(16,7-4-9)13-17-12(19-18-13)11-10(15)5-8-20-11/h5,8-9H,2-4,6-7,16H2,1H3.
What are the key properties of 1-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-4-ethylcyclohexan-1-amine?
1-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-4-ethylcyclohexan-1-amine has a molecular weight of 311.84 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-4-ethylcyclohexan-1-amine is sourced from PubChem (CID 80642521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).