3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

C14H19N3OS — CID 118158535

IUPAC3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESCC(C)(C)c1nc(-c2c(N)sc3c2CCCC3)no1
InChIInChI=1S/C14H19N3OS/c1-14(2,3)13-16-12(17-18-13)10-8-6-4-5-7-9(8)19-11(10)15/h4-7,15H2,1-3H3
InChIKeyFVCMEKUUBCDRJF-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.56
Rot. Bonds1

About 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (PubChem CID 118158535) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
PubChem CID118158535
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESCC(C)(C)c1nc(-c2c(N)sc3c2CCCC3)no1
InChIInChI=1S/C14H19N3OS/c1-14(2,3)13-16-12(17-18-13)10-8-6-4-5-7-9(8)19-11(10)15/h4-7,15H2,1-3H3
InChIKeyFVCMEKUUBCDRJF-UHFFFAOYSA-N
XLogP3.56
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (CID 118158535) is 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is CC(C)(C)c1nc(-c2c(N)sc3c2CCCC3)no1.
What is the InChIKey of 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is FVCMEKUUBCDRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-14(2,3)13-16-12(17-18-13)10-8-6-4-5-7-9(8)19-11(10)15/h4-7,15H2,1-3H3.
What are the key properties of 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 277.39 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 118158535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).