N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide

C20H21F3N4O2S — CID 18181608

IUPACN-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide
SMILESCC1C(NC(=O)c2cnc(-c3ccccc3NC(=O)C(F)(F)F)s2)C2CCN1CC2
InChIInChI=1S/C20H21F3N4O2S/c1-11-16(12-6-8-27(11)9-7-12)26-17(28)15-10-24-18(30-15)13-4-2-3-5-14(13)25-19(29)20(21,22)23/h2-5,10-12,16H,6-9H2,1H3,(H,25,29)(H,26,28)
InChIKeySQVDWGYOUAYHOG-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.52
Rot. Bonds4

About N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide

N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 18181608) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 g/mol. Its IUPAC name is N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide
PubChem CID18181608
Molecular FormulaC20H21F3N4O2S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC NameN-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide
SMILESCC1C(NC(=O)c2cnc(-c3ccccc3NC(=O)C(F)(F)F)s2)C2CCN1CC2
InChIInChI=1S/C20H21F3N4O2S/c1-11-16(12-6-8-27(11)9-7-12)26-17(28)15-10-24-18(30-15)13-4-2-3-5-14(13)25-19(29)20(21,22)23/h2-5,10-12,16H,6-9H2,1H3,(H,25,29)(H,26,28)
InChIKeySQVDWGYOUAYHOG-UHFFFAOYSA-N
XLogP3.52
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(methanesulfonamido)phenyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide
CID 18180351
2-(2-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide
CID 18180793
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-5-[2-(trifluoromethylsulfonylamino)phenyl]furan-2-carboxamide
CID 18180731
N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-[1]benzothiolo[3,2-c]pyridine-3-carboxamide
CID 21034438
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-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18181259
5-(3-acetamidophenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18181276
5-methoxy-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-(11C)carboxamide
CID 10062163
5-(3,5-difluorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
CID 18180950
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-acetylphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18181730

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide (CID 18181608) is N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide is CC1C(NC(=O)c2cnc(-c3ccccc3NC(=O)C(F)(F)F)s2)C2CCN1CC2.
What is the InChIKey of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is SQVDWGYOUAYHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2S/c1-11-16(12-6-8-27(11)9-7-12)26-17(28)15-10-24-18(30-15)13-4-2-3-5-14(13)25-19(29)20(21,22)23/h2-5,10-12,16H,6-9H2,1H3,(H,25,29)(H,26,28).
What are the key properties of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide?
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 18181608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).