5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-N-ethylthiophene-2-carboxamide

C21H25N3O2S — CID 126426560

IUPAC5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-N-ethylthiophene-2-carboxamide
SMILESCCNC(=O)c1ccc(-c2cccc(C(=O)N[C@@H]3CN4CCC3CC4)c2)s1
InChIInChI=1S/C21H25N3O2S/c1-2-22-21(26)19-7-6-18(27-19)15-4-3-5-16(12-15)20(25)23-17-13-24-10-8-14(17)9-11-24/h3-7,12,14,17H,2,8-11,13H2,1H3,(H,22,26)(H,23,25)/t17-/m1/s1
InChIKeyXJFNAJRZKNVEBB-QGZVFWFLSA-N
MW383.52 g/mol
LogP2.99
Rot. Bonds5

About 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-N-ethylthiophene-2-carboxamide

5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-N-ethylthiophene-2-carboxamide (PubChem CID 126426560) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-N-ethylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-N-ethylthiophene-2-carboxamide
PubChem CID126426560
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-N-ethylthiophene-2-carboxamide
SMILESCCNC(=O)c1ccc(-c2cccc(C(=O)N[C@@H]3CN4CCC3CC4)c2)s1
InChIInChI=1S/C21H25N3O2S/c1-2-22-21(26)19-7-6-18(27-19)15-4-3-5-16(12-15)20(25)23-17-13-24-10-8-14(17)9-11-24/h3-7,12,14,17H,2,8-11,13H2,1H3,(H,22,26)(H,23,25)/t17-/m1/s1
InChIKeyXJFNAJRZKNVEBB-QGZVFWFLSA-N
XLogP2.99
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-N-ethylthiophene-2-carboxamide?
The IUPAC name of 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-N-ethylthiophene-2-carboxamide (CID 126426560) is 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-N-ethylthiophene-2-carboxamide.
What is the SMILES notation for 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-N-ethylthiophene-2-carboxamide?
The canonical SMILES for 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-N-ethylthiophene-2-carboxamide is CCNC(=O)c1ccc(-c2cccc(C(=O)N[C@@H]3CN4CCC3CC4)c2)s1.
What is the InChIKey of 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-N-ethylthiophene-2-carboxamide?
The InChIKey is XJFNAJRZKNVEBB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-2-22-21(26)19-7-6-18(27-19)15-4-3-5-16(12-15)20(25)23-17-13-24-10-8-14(17)9-11-24/h3-7,12,14,17H,2,8-11,13H2,1H3,(H,22,26)(H,23,25)/t17-/m1/s1.
What are the key properties of 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-N-ethylthiophene-2-carboxamide?
5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-N-ethylthiophene-2-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-N-ethylthiophene-2-carboxamide is sourced from PubChem (CID 126426560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).