N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[4-[(2,2-difluoroacetyl)amino]phenoxy]thiophene-2-carboxamide

C20H21F2N3O3S — CID 18344930

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[4-[(2,2-difluoroacetyl)amino]phenoxy]thiophene-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc(Oc2ccc(NC(=O)C(F)F)cc2)s1
InChIInChI=1S/C20H21F2N3O3S/c21-18(22)20(27)23-13-1-3-14(4-2-13)28-17-6-5-16(29-17)19(26)24-15-11-25-9-7-12(15)8-10-25/h1-6,12,15,18H,7-11H2,(H,23,27)(H,24,26)/t15-/m0/s1
InChIKeyKUNOLVKRQAZUKQ-HNNXBMFYSA-N
MW421.47 g/mol
LogP3.57
Rot. Bonds6

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[4-[(2,2-difluoroacetyl)amino]phenoxy]thiophene-2-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[4-[(2,2-difluoroacetyl)amino]phenoxy]thiophene-2-carboxamide (PubChem CID 18344930) has the molecular formula C20H21F2N3O3S and a molecular weight of 421.47 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[4-[(2,2-difluoroacetyl)amino]phenoxy]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[4-[(2,2-difluoroacetyl)amino]phenoxy]thiophene-2-carboxamide
PubChem CID18344930
Molecular FormulaC20H21F2N3O3S
Molecular Weight421.47 g/mol
Exact Mass421.13
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[4-[(2,2-difluoroacetyl)amino]phenoxy]thiophene-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc(Oc2ccc(NC(=O)C(F)F)cc2)s1
InChIInChI=1S/C20H21F2N3O3S/c21-18(22)20(27)23-13-1-3-14(4-2-13)28-17-6-5-16(29-17)19(26)24-15-11-25-9-7-12(15)8-10-25/h1-6,12,15,18H,7-11H2,(H,23,27)(H,24,26)/t15-/m0/s1
InChIKeyKUNOLVKRQAZUKQ-HNNXBMFYSA-N
XLogP3.57
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[4-[(2,2-difluoroacetyl)amino]phenoxy]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-chlorophenoxy)thiophene-2-carboxamide
CID 18182118
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-morpholin-4-ylphenoxy)thiophene-2-carboxamide
CID 18180558
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-hydroxyphenoxy)thiophene-2-carboxamide
CID 18180782
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(6-chloro-2-pyridinyl)oxy]thiophene-2-carboxamide
CID 18181776
5-[3-[(2,2-difluoroacetyl)amino]phenoxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18180523
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-phenylthiophene-2-(11C)carboxamide
CID 10041150
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-[(2,2-difluoroacetyl)amino]phenoxy]thiophene-2-carboxamide
CID 18535317
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(1,3-thiazol-5-yloxy)benzamide
CID 10471783
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[4-(trifluoromethyl)thiophen-2-yl]oxybenzamide
CID 18399895
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-3-ylthiophene-2-carboxamide
CID 23599499
5-(4-hydroxyphenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18181190
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-3-ylthiophene-2-carboxamide
CID 10271460

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[4-[(2,2-difluoroacetyl)amino]phenoxy]thiophene-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[4-[(2,2-difluoroacetyl)amino]phenoxy]thiophene-2-carboxamide (CID 18344930) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[4-[(2,2-difluoroacetyl)amino]phenoxy]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[4-[(2,2-difluoroacetyl)amino]phenoxy]thiophene-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[4-[(2,2-difluoroacetyl)amino]phenoxy]thiophene-2-carboxamide is O=C(N[C@H]1CN2CCC1CC2)c1ccc(Oc2ccc(NC(=O)C(F)F)cc2)s1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[4-[(2,2-difluoroacetyl)amino]phenoxy]thiophene-2-carboxamide?
The InChIKey is KUNOLVKRQAZUKQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21F2N3O3S/c21-18(22)20(27)23-13-1-3-14(4-2-13)28-17-6-5-16(29-17)19(26)24-15-11-25-9-7-12(15)8-10-25/h1-6,12,15,18H,7-11H2,(H,23,27)(H,24,26)/t15-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[4-[(2,2-difluoroacetyl)amino]phenoxy]thiophene-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[4-[(2,2-difluoroacetyl)amino]phenoxy]thiophene-2-carboxamide has a molecular weight of 421.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[4-[(2,2-difluoroacetyl)amino]phenoxy]thiophene-2-carboxamide is sourced from PubChem (CID 18344930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).