1-(5-bromothiophen-2-yl)-N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine

C17H18BrN3OS — CID 8971631

IUPAC1-(5-bromothiophen-2-yl)-N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
SMILESCCc1ccc(-c2noc(CN(C)Cc3ccc(Br)s3)n2)cc1
InChIInChI=1S/C17H18BrN3OS/c1-3-12-4-6-13(7-5-12)17-19-16(22-20-17)11-21(2)10-14-8-9-15(18)23-14/h4-9H,3,10-11H2,1-2H3
InChIKeyCHVMNKASZQZOIW-UHFFFAOYSA-N
MW392.32 g/mol
LogP4.76
Rot. Bonds6

About 1-(5-bromothiophen-2-yl)-N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine

1-(5-bromothiophen-2-yl)-N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine (PubChem CID 8971631) has the molecular formula C17H18BrN3OS and a molecular weight of 392.32 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
PubChem CID8971631
Molecular FormulaC17H18BrN3OS
Molecular Weight392.32 g/mol
Exact Mass391.04
IUPAC Name1-(5-bromothiophen-2-yl)-N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
SMILESCCc1ccc(-c2noc(CN(C)Cc3ccc(Br)s3)n2)cc1
InChIInChI=1S/C17H18BrN3OS/c1-3-12-4-6-13(7-5-12)17-19-16(22-20-17)11-21(2)10-14-8-9-15(18)23-14/h4-9H,3,10-11H2,1-2H3
InChIKeyCHVMNKASZQZOIW-UHFFFAOYSA-N
XLogP4.76
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromothiophen-2-yl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 8971625
N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 51223980
3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912306
1-(5-chlorothiophen-2-yl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 26509756
1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 64673410
1-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 91835903
3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid
CID 119911396
1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63348432
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethylphenyl)-N-methylacetamide
CID 100773763
3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119911395
N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 55816296
N-(1,3-benzoxazol-2-ylmethyl)-1-(5-bromothiophen-2-yl)-N-methylmethanamine
CID 18094955

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine (CID 8971631) is 1-(5-bromothiophen-2-yl)-N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine is CCc1ccc(-c2noc(CN(C)Cc3ccc(Br)s3)n2)cc1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine?
The InChIKey is CHVMNKASZQZOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3OS/c1-3-12-4-6-13(7-5-12)17-19-16(22-20-17)11-21(2)10-14-8-9-15(18)23-14/h4-9H,3,10-11H2,1-2H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine?
1-(5-bromothiophen-2-yl)-N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine has a molecular weight of 392.32 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine is sourced from PubChem (CID 8971631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).