5-(3-acetamidophenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide

C21H25N3O3S — CID 18181276

IUPAC5-(3-acetamidophenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
SMILESCC(=O)Nc1cccc(Oc2ccc(C(=O)NC3C4CCN(CC4)C3C)s2)c1
InChIInChI=1S/C21H25N3O3S/c1-13-20(15-8-10-24(13)11-9-15)23-21(26)18-6-7-19(28-18)27-17-5-3-4-16(12-17)22-14(2)25/h3-7,12-13,15,20H,8-11H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyFZJLCZCWPVSOLO-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.71
Rot. Bonds5

About 5-(3-acetamidophenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide

5-(3-acetamidophenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide (PubChem CID 18181276) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 5-(3-acetamidophenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-acetamidophenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
PubChem CID18181276
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name5-(3-acetamidophenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
SMILESCC(=O)Nc1cccc(Oc2ccc(C(=O)NC3C4CCN(CC4)C3C)s2)c1
InChIInChI=1S/C21H25N3O3S/c1-13-20(15-8-10-24(13)11-9-15)23-21(26)18-6-7-19(28-18)27-17-5-3-4-16(12-17)22-14(2)25/h3-7,12-13,15,20H,8-11H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyFZJLCZCWPVSOLO-UHFFFAOYSA-N
XLogP3.71
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[(2,2-difluoroacetyl)amino]phenoxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18180523
5-(3-methoxyphenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18181229
5-(4-hydroxyphenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18181190
5-methoxy-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-(11C)carboxamide
CID 10062163
5-[(2-methoxy-1,3-thiazol-5-yl)oxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18180711
5-(3-methoxyphenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
CID 18181708
5-(3-acetylphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18181730
5-[(4-methoxy-1,3-oxazol-2-yl)oxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18182005
4-(5-chlorothiophen-2-yl)oxy-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383864
4-(3-acetamidophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383586
5-(4-chlorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18180934
5-(4-acetamidophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
CID 18180537

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetamidophenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide?
The IUPAC name of 5-(3-acetamidophenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide (CID 18181276) is 5-(3-acetamidophenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-acetamidophenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-(3-acetamidophenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide is CC(=O)Nc1cccc(Oc2ccc(C(=O)NC3C4CCN(CC4)C3C)s2)c1.
What is the InChIKey of 5-(3-acetamidophenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide?
The InChIKey is FZJLCZCWPVSOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-13-20(15-8-10-24(13)11-9-15)23-21(26)18-6-7-19(28-18)27-17-5-3-4-16(12-17)22-14(2)25/h3-7,12-13,15,20H,8-11H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 5-(3-acetamidophenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide?
5-(3-acetamidophenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetamidophenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 18181276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).