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

C19H19F3N4O2S — CID 18181505

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1cnc(-c2cccc(NC(=O)C(F)(F)F)c2)s1
InChIInChI=1S/C19H19F3N4O2S/c20-19(21,22)18(28)24-13-3-1-2-12(8-13)17-23-9-15(29-17)16(27)25-14-10-26-6-4-11(14)5-7-26/h1-3,8-9,11,14H,4-7,10H2,(H,24,28)(H,25,27)
InChIKeyJYUJFBZLKNXHGC-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.13
Rot. Bonds4

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

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 18181505) has the molecular formula C19H19F3N4O2S and a molecular weight of 424.45 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide
PubChem CID18181505
Molecular FormulaC19H19F3N4O2S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1cnc(-c2cccc(NC(=O)C(F)(F)F)c2)s1
InChIInChI=1S/C19H19F3N4O2S/c20-19(21,22)18(28)24-13-3-1-2-12(8-13)17-23-9-15(29-17)16(27)25-14-10-26-6-4-11(14)5-7-26/h1-3,8-9,11,14H,4-7,10H2,(H,24,28)(H,25,27)
InChIKeyJYUJFBZLKNXHGC-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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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide (CID 18181505) is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide is O=C(NC1CN2CCC1CC2)c1cnc(-c2cccc(NC(=O)C(F)(F)F)c2)s1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is JYUJFBZLKNXHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2S/c20-19(21,22)18(28)24-13-3-1-2-12(8-13)17-23-9-15(29-17)16(27)25-14-10-26-6-4-11(14)5-7-26/h1-3,8-9,11,14H,4-7,10H2,(H,24,28)(H,25,27).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-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[2.2.2]octan-3-yl)-2-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 18181505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).