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

C17H17BrN4O2S — CID 55912584

IUPAC4-[[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)Cc2nc(-c3cc(Br)cs3)no2)cc1
InChIInChI=1S/C17H17BrN4O2S/c1-19-17(23)12-5-3-11(4-6-12)8-22(2)9-15-20-16(21-24-15)14-7-13(18)10-25-14/h3-7,10H,8-9H2,1-2H3,(H,19,23)
InChIKeyXDHGIMFQMHDXPW-UHFFFAOYSA-N
MW421.32 g/mol
LogP3.55
Rot. Bonds6

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

4-[[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide (PubChem CID 55912584) has the molecular formula C17H17BrN4O2S and a molecular weight of 421.32 g/mol. Its IUPAC name is 4-[[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide
PubChem CID55912584
Molecular FormulaC17H17BrN4O2S
Molecular Weight421.32 g/mol
Exact Mass420.03
IUPAC Name4-[[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)Cc2nc(-c3cc(Br)cs3)no2)cc1
InChIInChI=1S/C17H17BrN4O2S/c1-19-17(23)12-5-3-11(4-6-12)8-22(2)9-15-20-16(21-24-15)14-7-13(18)10-25-14/h3-7,10H,8-9H2,1-2H3,(H,19,23)
InChIKeyXDHGIMFQMHDXPW-UHFFFAOYSA-N
XLogP3.55
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide
CID 42540179
2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]acetamide
CID 47324014
N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylmethanamine
CID 55912720
N-methyl-4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]benzamide
CID 37213866
3-[3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]propanoic acid
CID 119232403
N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methanamine
CID 56508735
N-methyl-4-[[methyl-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]methyl]benzamide
CID 8967841
4-[[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]methyl]-N-methylbenzamide
CID 134058321
4-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylamino]methyl]-N-methylbenzamide
CID 37218056
3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid
CID 119911396
methyl 4-[5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 42378286
3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119911395

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide (CID 55912584) is 4-[[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)Cc2nc(-c3cc(Br)cs3)no2)cc1.
What is the InChIKey of 4-[[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide?
The InChIKey is XDHGIMFQMHDXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O2S/c1-19-17(23)12-5-3-11(4-6-12)8-22(2)9-15-20-16(21-24-15)14-7-13(18)10-25-14/h3-7,10H,8-9H2,1-2H3,(H,19,23).
What are the key properties of 4-[[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide?
4-[[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide has a molecular weight of 421.32 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 55912584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).