2-bromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C13H15BrN2OS — CID 106369854

IUPAC2-bromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1cnc(CNC2CCCc3sc(Br)cc32)o1
InChIInChI=1S/C13H15BrN2OS/c1-8-6-16-13(17-8)7-15-10-3-2-4-11-9(10)5-12(14)18-11/h5-6,10,15H,2-4,7H2,1H3
InChIKeyMBGZLLPMRAQOKS-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.97
Rot. Bonds3

About 2-bromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 106369854) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 2-bromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID106369854
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name2-bromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1cnc(CNC2CCCc3sc(Br)cc32)o1
InChIInChI=1S/C13H15BrN2OS/c1-8-6-16-13(17-8)7-15-10-3-2-4-11-9(10)5-12(14)18-11/h5-6,10,15H,2-4,7H2,1H3
InChIKeyMBGZLLPMRAQOKS-UHFFFAOYSA-N
XLogP3.97
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-bromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

N-(1,3-oxazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 65965718
1-(4-bromothiophen-2-yl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103096732
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-1-(5-phenylthiophen-2-yl)methanamine
CID 103096799
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-1-(4-phenylthiophen-2-yl)methanamine
CID 103096809
1-(2,5-dimethylthiophen-3-yl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275145
1-(1-benzothiophen-3-yl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275174
1-(5-bromothiophen-2-yl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275350
1-(2,5-dimethylthiophen-3-yl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275482
1-(1-benzothiophen-3-yl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275513
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-1-(4-thiophen-2-ylthiophen-2-yl)methanamine
CID 103275563
1-(3-bromothiophen-2-yl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275593
1-(5-bromothiophen-2-yl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275681

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 106369854) is 2-bromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Cc1cnc(CNC2CCCc3sc(Br)cc32)o1.
What is the InChIKey of 2-bromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is MBGZLLPMRAQOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-8-6-16-13(17-8)7-15-10-3-2-4-11-9(10)5-12(14)18-11/h5-6,10,15H,2-4,7H2,1H3.
What are the key properties of 2-bromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 327.25 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 106369854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).