N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide

C18H17F3N4O2S — CID 20815131

IUPACN-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide
SMILESO=C(NC1CN2CC[C@H]1C2)c1ncc(-c2ccc(NC(=O)C(F)(F)F)cc2)s1
InChIInChI=1S/C18H17F3N4O2S/c19-18(20,21)17(27)23-12-3-1-10(2-4-12)14-7-22-16(28-14)15(26)24-13-9-25-6-5-11(13)8-25/h1-4,7,11,13H,5-6,8-9H2,(H,23,27)(H,24,26)/t11-,13?/m0/s1
InChIKeySHAOFRRCPMMSDN-AMGKYWFPSA-N
MW410.42 g/mol
LogP2.74
Rot. Bonds4

About N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide

N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide (PubChem CID 20815131) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide
PubChem CID20815131
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC NameN-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide
SMILESO=C(NC1CN2CC[C@H]1C2)c1ncc(-c2ccc(NC(=O)C(F)(F)F)cc2)s1
InChIInChI=1S/C18H17F3N4O2S/c19-18(20,21)17(27)23-12-3-1-10(2-4-12)14-7-22-16(28-14)15(26)24-13-9-25-6-5-11(13)8-25/h1-4,7,11,13H,5-6,8-9H2,(H,23,27)(H,24,26)/t11-,13?/m0/s1
InChIKeySHAOFRRCPMMSDN-AMGKYWFPSA-N
XLogP2.74
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-acetamidophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
CID 18181261
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(3-hydroxyphenyl)-1,3-thiazole-2-carboxamide
CID 20815096
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxyphenyl)-1,3-thiazole-2-carboxamide
CID 18181916
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-chlorophenyl)-1,3-thiazole-2-carboxamide
CID 70025854
N-(1-azabicyclo[3.2.1]octan-3-yl)-5-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide
CID 22350780
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-(3-methoxyphenyl)-1,3-thiazole-2-carboxamide
CID 10154517
5-(4-acetamidophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
CID 18180537
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-nitrophenyl)-1,3-thiazole-2-carboxamide;1,3-thiazole-2-carboxamide
CID 157269587
N-[(3R,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 59113572
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-cyanophenyl)-1,3-thiazole-2-carboxamide
CID 18182081
N-(1-azabicyclo[2.2.1]heptan-3-yl)-4-methyl-5-phenyl-1,3-thiazole-2-carboxamide
CID 22350586

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 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) is N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide is O=C(NC1CN2CC[C@H]1C2)c1ncc(-c2ccc(NC(=O)C(F)(F)F)cc2)s1.
What is the InChIKey of N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is SHAOFRRCPMMSDN-AMGKYWFPSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c19-18(20,21)17(27)23-12-3-1-10(2-4-12)14-7-22-16(28-14)15(26)24-13-9-25-6-5-11(13)8-25/h1-4,7,11,13H,5-6,8-9H2,(H,23,27)(H,24,26)/t11-,13?/m0/s1.
What are the key properties of N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide?
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 410.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 20815131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).