5-bromo-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]thiophene-2-carboxamide;hydrochloride

C13H18BrClN4O2S — CID 120868079

IUPAC5-bromo-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]thiophene-2-carboxamide;hydrochloride
SMILESCNC(C)Cc1noc(C(C)NC(=O)c2ccc(Br)s2)n1.Cl
InChIInChI=1S/C13H17BrN4O2S.ClH/c1-7(15-3)6-11-17-13(20-18-11)8(2)16-12(19)9-4-5-10(14)21-9;/h4-5,7-8,15H,6H2,1-3H3,(H,16,19);1H
InChIKeyQEEJZUCXDLFQEQ-UHFFFAOYSA-N
MW409.74 g/mol
LogP2.96
Rot. Bonds6

About 5-bromo-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]thiophene-2-carboxamide;hydrochloride

5-bromo-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]thiophene-2-carboxamide;hydrochloride (PubChem CID 120868079) has the molecular formula C13H18BrClN4O2S and a molecular weight of 409.74 g/mol. Its IUPAC name is 5-bromo-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-bromo-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]thiophene-2-carboxamide;hydrochloride
PubChem CID120868079
Molecular FormulaC13H18BrClN4O2S
Molecular Weight409.74 g/mol
Exact Mass408.00
IUPAC Name5-bromo-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]thiophene-2-carboxamide;hydrochloride
SMILESCNC(C)Cc1noc(C(C)NC(=O)c2ccc(Br)s2)n1.Cl
InChIInChI=1S/C13H17BrN4O2S.ClH/c1-7(15-3)6-11-17-13(20-18-11)8(2)16-12(19)9-4-5-10(14)21-9;/h4-5,7-8,15H,6H2,1-3H3,(H,16,19);1H
InChIKeyQEEJZUCXDLFQEQ-UHFFFAOYSA-N
XLogP2.96
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.74
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[1-(5-bromothiophen-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865332
1,3-dimethyl-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 120867138
5-bromo-N-[1-[2-(methylamino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide;hydrochloride
CID 120827801
4-methoxy-N-[2-methyl-1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]propyl]benzamide;hydrochloride
CID 120865524
5-bromo-N-[1-(4-bromophenyl)ethyl]thiophene-2-carboxamide
CID 47097752
5-bromo-N-[1-(4-bromophenyl)propan-2-yl]thiophene-2-carboxamide
CID 47210807
N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]benzamide
CID 120868474
1-[5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867640
4-chloro-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120866044
5-bromo-N-(3-oxobutan-2-yl)thiophene-2-carboxamide
CID 64997082
5-bromo-N-[1-(3,4-dichlorophenyl)ethyl]thiophene-2-carboxamide
CID 60629480
N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]furan-2-carboxamide
CID 120868514

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]thiophene-2-carboxamide;hydrochloride?
The IUPAC name of 5-bromo-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]thiophene-2-carboxamide;hydrochloride (CID 120868079) is 5-bromo-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-bromo-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for 5-bromo-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]thiophene-2-carboxamide;hydrochloride is CNC(C)Cc1noc(C(C)NC(=O)c2ccc(Br)s2)n1.Cl.
What is the InChIKey of 5-bromo-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]thiophene-2-carboxamide;hydrochloride?
The InChIKey is QEEJZUCXDLFQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2S.ClH/c1-7(15-3)6-11-17-13(20-18-11)8(2)16-12(19)9-4-5-10(14)21-9;/h4-5,7-8,15H,6H2,1-3H3,(H,16,19);1H.
What are the key properties of 5-bromo-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]thiophene-2-carboxamide;hydrochloride?
5-bromo-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]thiophene-2-carboxamide;hydrochloride has a molecular weight of 409.74 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 120868079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).