N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromo-N-methylthiophene-2-carboxamide;hydrochloride

C13H16BrClN4O2S — CID 120862505

IUPACN-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromo-N-methylthiophene-2-carboxamide;hydrochloride
SMILESCN(Cc1nc(C2(N)CCC2)no1)C(=O)c1ccc(Br)s1.Cl
InChIInChI=1S/C13H15BrN4O2S.ClH/c1-18(11(19)8-3-4-9(14)21-8)7-10-16-12(17-20-10)13(15)5-2-6-13;/h3-4H,2,5-7,15H2,1H3;1H
InChIKeyQKVXXYDBJMZIRE-UHFFFAOYSA-N
MW407.72 g/mol
LogP2.93
Rot. Bonds4

About N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromo-N-methylthiophene-2-carboxamide;hydrochloride

N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromo-N-methylthiophene-2-carboxamide;hydrochloride (PubChem CID 120862505) has the molecular formula C13H16BrClN4O2S and a molecular weight of 407.72 g/mol. Its IUPAC name is N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromo-N-methylthiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromo-N-methylthiophene-2-carboxamide;hydrochloride
PubChem CID120862505
Molecular FormulaC13H16BrClN4O2S
Molecular Weight407.72 g/mol
Exact Mass405.99
IUPAC NameN-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromo-N-methylthiophene-2-carboxamide;hydrochloride
SMILESCN(Cc1nc(C2(N)CCC2)no1)C(=O)c1ccc(Br)s1.Cl
InChIInChI=1S/C13H15BrN4O2S.ClH/c1-18(11(19)8-3-4-9(14)21-8)7-10-16-12(17-20-10)13(15)5-2-6-13;/h3-4H,2,5-7,15H2,1H3;1H
InChIKeyQKVXXYDBJMZIRE-UHFFFAOYSA-N
XLogP2.93
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.72
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromo-N-methylthiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromo-N-methylthiophene-2-carboxamide;hydrochloride (CID 120862505) is N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromo-N-methylthiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromo-N-methylthiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromo-N-methylthiophene-2-carboxamide;hydrochloride is CN(Cc1nc(C2(N)CCC2)no1)C(=O)c1ccc(Br)s1.Cl.
What is the InChIKey of N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromo-N-methylthiophene-2-carboxamide;hydrochloride?
The InChIKey is QKVXXYDBJMZIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2S.ClH/c1-18(11(19)8-3-4-9(14)21-8)7-10-16-12(17-20-10)13(15)5-2-6-13;/h3-4H,2,5-7,15H2,1H3;1H.
What are the key properties of N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromo-N-methylthiophene-2-carboxamide;hydrochloride?
N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromo-N-methylthiophene-2-carboxamide;hydrochloride has a molecular weight of 407.72 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromo-N-methylthiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 120862505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).