N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-bromophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide

C23H23BrN4O2S — CID 67042242

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-bromophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccc(Br)c1)Nc1ccc2cc(C(=O)NC3CN4CCC3CC4)sc2c1
InChIInChI=1S/C23H23BrN4O2S/c24-16-2-1-3-17(11-16)25-23(30)26-18-5-4-15-10-21(31-20(15)12-18)22(29)27-19-13-28-8-6-14(19)7-9-28/h1-5,10-12,14,19H,6-9,13H2,(H,27,29)(H2,25,26,30)
InChIKeyNUBMSCKCNDPBLC-UHFFFAOYSA-N
MW499.43 g/mol
LogP5.13
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-bromophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-bromophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide (PubChem CID 67042242) has the molecular formula C23H23BrN4O2S and a molecular weight of 499.43 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-bromophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-bromophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide
PubChem CID67042242
Molecular FormulaC23H23BrN4O2S
Molecular Weight499.43 g/mol
Exact Mass498.07
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-bromophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccc(Br)c1)Nc1ccc2cc(C(=O)NC3CN4CCC3CC4)sc2c1
InChIInChI=1S/C23H23BrN4O2S/c24-16-2-1-3-17(11-16)25-23(30)26-18-5-4-15-10-21(31-20(15)12-18)22(29)27-19-13-28-8-6-14(19)7-9-28/h1-5,10-12,14,19H,6-9,13H2,(H,27,29)(H2,25,26,30)
InChIKeyNUBMSCKCNDPBLC-UHFFFAOYSA-N
XLogP5.13
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.43
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-cyanophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide
CID 77215047
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(1R)-1-phenylethyl]carbamoylamino]-1-benzothiophene-2-carboxamide
CID 10253109
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-formylphenyl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 86606708
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea
CID 20787787
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 67314904
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclohexanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide
CID 58675229
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-phenylthiophene-2-(11C)carboxamide
CID 10041150
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-bromophenyl)-1,3-thiazole-5-carboxamide
CID 70026256
7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide;dihydrochloride
CID 67313768
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-5-methylthiophene-2-carboxamide
CID 18181690
5-(3-acetylphenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18180969
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(2-morpholin-4-ylphenyl)-1-benzothiophene-2-carboxamide
CID 58675264

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-bromophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-bromophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide (CID 67042242) is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-bromophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-bromophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-bromophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide is O=C(Nc1cccc(Br)c1)Nc1ccc2cc(C(=O)NC3CN4CCC3CC4)sc2c1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-bromophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is NUBMSCKCNDPBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O2S/c24-16-2-1-3-17(11-16)25-23(30)26-18-5-4-15-10-21(31-20(15)12-18)22(29)27-19-13-28-8-6-14(19)7-9-28/h1-5,10-12,14,19H,6-9,13H2,(H,27,29)(H2,25,26,30).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-bromophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-bromophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 499.43 g/mol, XLogP of 5.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-bromophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 67042242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).