N-(1-azabicyclo[3.2.1]octan-3-yl)-5-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide

C19H19F3N4O2S — CID 22350780

IUPACN-(1-azabicyclo[3.2.1]octan-3-yl)-5-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide
SMILESO=C(NC1CC2CCN(C2)C1)c1ncc(-c2cccc(NC(=O)C(F)(F)F)c2)s1
InChIInChI=1S/C19H19F3N4O2S/c20-19(21,22)18(28)25-13-3-1-2-12(7-13)15-8-23-17(29-15)16(27)24-14-6-11-4-5-26(9-11)10-14/h1-3,7-8,11,14H,4-6,9-10H2,(H,24,27)(H,25,28)
InChIKeyHURTXAWTPBMJNJ-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.13
Rot. Bonds4

About N-(1-azabicyclo[3.2.1]octan-3-yl)-5-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide

N-(1-azabicyclo[3.2.1]octan-3-yl)-5-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide (PubChem CID 22350780) has the molecular formula C19H19F3N4O2S and a molecular weight of 424.45 g/mol. Its IUPAC name is N-(1-azabicyclo[3.2.1]octan-3-yl)-5-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[3.2.1]octan-3-yl)-5-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide
PubChem CID22350780
Molecular FormulaC19H19F3N4O2S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC NameN-(1-azabicyclo[3.2.1]octan-3-yl)-5-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide
SMILESO=C(NC1CC2CCN(C2)C1)c1ncc(-c2cccc(NC(=O)C(F)(F)F)c2)s1
InChIInChI=1S/C19H19F3N4O2S/c20-19(21,22)18(28)25-13-3-1-2-12(7-13)15-8-23-17(29-15)16(27)24-14-6-11-4-5-26(9-11)10-14/h1-3,7-8,11,14H,4-6,9-10H2,(H,24,27)(H,25,28)
InChIKeyHURTXAWTPBMJNJ-UHFFFAOYSA-N
XLogP3.13
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide
CID 20815131
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(3-hydroxyphenyl)-1,3-thiazole-2-carboxamide
CID 20815096
5-(3-aminophenyl)-N-[(3S,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1,3-oxazole-2-carboxamide
CID 10267681
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxyphenyl)-1,3-thiazole-2-carboxamide
CID 10154517
N-(1-azabicyclo[3.2.1]octan-3-yl)-5-(3-methoxyphenyl)thiophene-2-carboxamide
CID 22350651
N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 66814630
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxyphenyl)-1,3-thiazole-2-carboxamide
CID 18181916
N-(1-azabicyclo[3.2.1]octan-3-yl)-5-(4-hydroxyphenyl)thiophene-2-carboxamide
CID 22350735
5-(4-acetamidophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
CID 18181261
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,5-difluorophenyl)-1,3-thiazole-2-carboxamide
CID 18180833
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-chlorophenyl)-1,3-thiazole-2-carboxamide
CID 70025854
5-(3-fluorophenyl)-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-2-carboxamide
CID 70007183

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[3.2.1]octan-3-yl)-5-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[3.2.1]octan-3-yl)-5-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide (CID 22350780) is N-(1-azabicyclo[3.2.1]octan-3-yl)-5-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[3.2.1]octan-3-yl)-5-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[3.2.1]octan-3-yl)-5-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide is O=C(NC1CC2CCN(C2)C1)c1ncc(-c2cccc(NC(=O)C(F)(F)F)c2)s1.
What is the InChIKey of N-(1-azabicyclo[3.2.1]octan-3-yl)-5-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is HURTXAWTPBMJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2S/c20-19(21,22)18(28)25-13-3-1-2-12(7-13)15-8-23-17(29-15)16(27)24-14-6-11-4-5-26(9-11)10-14/h1-3,7-8,11,14H,4-6,9-10H2,(H,24,27)(H,25,28).
What are the key properties of N-(1-azabicyclo[3.2.1]octan-3-yl)-5-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide?
N-(1-azabicyclo[3.2.1]octan-3-yl)-5-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 424.45 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[3.2.1]octan-3-yl)-5-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 22350780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).