5-[3-[(2,2-difluoroacetyl)amino]phenoxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide

C21H23F2N3O3S — CID 18180523

IUPAC5-[3-[(2,2-difluoroacetyl)amino]phenoxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
SMILESCC1C(NC(=O)c2ccc(Oc3cccc(NC(=O)C(F)F)c3)s2)C2CCN1CC2
InChIInChI=1S/C21H23F2N3O3S/c1-12-18(13-7-9-26(12)10-8-13)25-20(27)16-5-6-17(30-16)29-15-4-2-3-14(11-15)24-21(28)19(22)23/h2-6,11-13,18-19H,7-10H2,1H3,(H,24,28)(H,25,27)
InChIKeyAKAWIBSIRICPFF-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.96
Rot. Bonds6

About 5-[3-[(2,2-difluoroacetyl)amino]phenoxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide

5-[3-[(2,2-difluoroacetyl)amino]phenoxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide (PubChem CID 18180523) has the molecular formula C21H23F2N3O3S and a molecular weight of 435.50 g/mol. Its IUPAC name is 5-[3-[(2,2-difluoroacetyl)amino]phenoxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[3-[(2,2-difluoroacetyl)amino]phenoxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
PubChem CID18180523
Molecular FormulaC21H23F2N3O3S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC Name5-[3-[(2,2-difluoroacetyl)amino]phenoxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
SMILESCC1C(NC(=O)c2ccc(Oc3cccc(NC(=O)C(F)F)c3)s2)C2CCN1CC2
InChIInChI=1S/C21H23F2N3O3S/c1-12-18(13-7-9-26(12)10-8-13)25-20(27)16-5-6-17(30-16)29-15-4-2-3-14(11-15)24-21(28)19(22)23/h2-6,11-13,18-19H,7-10H2,1H3,(H,24,28)(H,25,27)
InChIKeyAKAWIBSIRICPFF-UHFFFAOYSA-N
XLogP3.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-acetamidophenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18181276
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
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-[(2,2-difluoroacetyl)amino]phenoxy]thiophene-2-carboxamide
CID 18535317
5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanyl-N-[(3R)-2-iodo-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 70008745
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
4-(5-chlorothiophen-2-yl)oxy-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383864
5-(3-acetylphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18181730
5-(3-fluorophenyl)-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-2-carboxamide
CID 70007183
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-5-pyridin-4-yl-1,3-thiazole-2-carboxamide
CID 18180659
5-(3,5-difluorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
CID 18180950

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2,2-difluoroacetyl)amino]phenoxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide?
The IUPAC name of 5-[3-[(2,2-difluoroacetyl)amino]phenoxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide (CID 18180523) is 5-[3-[(2,2-difluoroacetyl)amino]phenoxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[3-[(2,2-difluoroacetyl)amino]phenoxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-[3-[(2,2-difluoroacetyl)amino]phenoxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide is CC1C(NC(=O)c2ccc(Oc3cccc(NC(=O)C(F)F)c3)s2)C2CCN1CC2.
What is the InChIKey of 5-[3-[(2,2-difluoroacetyl)amino]phenoxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide?
The InChIKey is AKAWIBSIRICPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O3S/c1-12-18(13-7-9-26(12)10-8-13)25-20(27)16-5-6-17(30-16)29-15-4-2-3-14(11-15)24-21(28)19(22)23/h2-6,11-13,18-19H,7-10H2,1H3,(H,24,28)(H,25,27).
What are the key properties of 5-[3-[(2,2-difluoroacetyl)amino]phenoxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide?
5-[3-[(2,2-difluoroacetyl)amino]phenoxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide has a molecular weight of 435.50 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2,2-difluoroacetyl)amino]phenoxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 18180523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).