N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine

C15H21N3OS — CID 103931679

IUPACN-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
SMILESCc1nc(CCNC(C)c2cc3c(s2)CCCC3)no1
InChIInChI=1S/C15H21N3OS/c1-10(16-8-7-15-17-11(2)19-18-15)14-9-12-5-3-4-6-13(12)20-14/h9-10,16H,3-8H2,1-2H3
InChIKeyJPDFXOBMILTTCX-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.21
Rot. Bonds5

About N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine

N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine (PubChem CID 103931679) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine.

Molecular Properties

Compound NameN-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
PubChem CID103931679
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC NameN-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
SMILESCc1nc(CCNC(C)c2cc3c(s2)CCCC3)no1
InChIInChI=1S/C15H21N3OS/c1-10(16-8-7-15-17-11(2)19-18-15)14-9-12-5-3-4-6-13(12)20-14/h9-10,16H,3-8H2,1-2H3
InChIKeyJPDFXOBMILTTCX-UHFFFAOYSA-N
XLogP3.21
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The IUPAC name of N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine (CID 103931679) is N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine.
What is the SMILES notation for N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The canonical SMILES for N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine is Cc1nc(CCNC(C)c2cc3c(s2)CCCC3)no1.
What is the InChIKey of N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The InChIKey is JPDFXOBMILTTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-10(16-8-7-15-17-11(2)19-18-15)14-9-12-5-3-4-6-13(12)20-14/h9-10,16H,3-8H2,1-2H3.
What are the key properties of N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine has a molecular weight of 291.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine is sourced from PubChem (CID 103931679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).