2-bromo-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C12H14BrN3OS — CID 114183262

IUPAC2-bromo-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESBrc1cc2c(s1)CCCC2NCCc1ncno1
InChIInChI=1S/C12H14BrN3OS/c13-11-6-8-9(2-1-3-10(8)18-11)14-5-4-12-15-7-16-17-12/h6-7,9,14H,1-5H2
InChIKeyKNHYLWFONBUOJN-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.10
Rot. Bonds4

About 2-bromo-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 114183262) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 2-bromo-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID114183262
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name2-bromo-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESBrc1cc2c(s1)CCCC2NCCc1ncno1
InChIInChI=1S/C12H14BrN3OS/c13-11-6-8-9(2-1-3-10(8)18-11)14-5-4-12-15-7-16-17-12/h6-7,9,14H,1-5H2
InChIKeyKNHYLWFONBUOJN-UHFFFAOYSA-N
XLogP3.10
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-bromo-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

2-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690461
1-(5-bromothiophen-2-yl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 103581785
5-bromo-4-methyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]thiophene-2-carboxamide
CID 103744068
2-(1,2,4-oxadiazol-5-yl)-N-[(4-phenylthiophen-2-yl)methyl]ethanamine
CID 103744479
N-[(4-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103744538
2-(1,2,4-oxadiazol-5-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethanamine
CID 103744700
N-[(5-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103744724
N-[(2,5-dimethylthiophen-3-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103766109
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 103901611
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 103931679
2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106393203
1-(3-bromothiophen-2-yl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 106394239

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 114183262) is 2-bromo-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Brc1cc2c(s1)CCCC2NCCc1ncno1.
What is the InChIKey of 2-bromo-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is KNHYLWFONBUOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c13-11-6-8-9(2-1-3-10(8)18-11)14-5-4-12-15-7-16-17-12/h6-7,9,14H,1-5H2.
What are the key properties of 2-bromo-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 328.24 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 114183262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).