N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[2-(trifluoromethylsulfonylamino)phenyl]thiophene-2-carboxamide

C18H18F3N3O3S2 — CID 18535379

IUPACN-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[2-(trifluoromethylsulfonylamino)phenyl]thiophene-2-carboxamide
SMILESO=C(NC1CC2CCC1N2)c1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)s1
InChIInChI=1S/C18H18F3N3O3S2/c19-18(20,21)29(26,27)24-12-4-2-1-3-11(12)15-7-8-16(28-15)17(25)23-14-9-10-5-6-13(14)22-10/h1-4,7-8,10,13-14,22,24H,5-6,9H2,(H,23,25)
InChIKeyJBNGEDOGRSNVOQ-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.30
Rot. Bonds5

About N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[2-(trifluoromethylsulfonylamino)phenyl]thiophene-2-carboxamide

N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[2-(trifluoromethylsulfonylamino)phenyl]thiophene-2-carboxamide (PubChem CID 18535379) has the molecular formula C18H18F3N3O3S2 and a molecular weight of 445.49 g/mol. Its IUPAC name is N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[2-(trifluoromethylsulfonylamino)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[2-(trifluoromethylsulfonylamino)phenyl]thiophene-2-carboxamide
PubChem CID18535379
Molecular FormulaC18H18F3N3O3S2
Molecular Weight445.49 g/mol
Exact Mass445.07
IUPAC NameN-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[2-(trifluoromethylsulfonylamino)phenyl]thiophene-2-carboxamide
SMILESO=C(NC1CC2CCC1N2)c1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)s1
InChIInChI=1S/C18H18F3N3O3S2/c19-18(20,21)29(26,27)24-12-4-2-1-3-11(12)15-7-8-16(28-15)17(25)23-14-9-10-5-6-13(14)22-10/h1-4,7-8,10,13-14,22,24H,5-6,9H2,(H,23,25)
InChIKeyJBNGEDOGRSNVOQ-UHFFFAOYSA-N
XLogP3.30
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-[2-(methanesulfonamido)phenyl]thiophene-2-carboxamide
CID 70026198
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-chloro-1,3-thiazol-5-yl)thiophene-2-carboxamide
CID 70027549
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(6-chloro-3-pyridinyl)thiophene-2-carboxamide
CID 18535453
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(5-chloro-1,3-thiazol-2-yl)thiophene-2-carboxamide
CID 70025572
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-carbamoylphenyl)thiophene-2-carboxamide
CID 10132120
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(5-methoxy-1,3,4-oxadiazol-2-yl)thiophene-2-carboxamide
CID 18535410
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(4-carbamoylphenyl)thiophene-2-carboxamide
CID 18535096
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-phenylsulfanylthiophene-2-carboxamide
CID 18535408
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-hydroxyphenyl)sulfanylthiophene-2-carboxamide
CID 70025508
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-pyridin-2-yloxythiophene-2-carboxamide
CID 70025848
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-sulfamoylphenyl)sulfanylthiophene-2-carboxamide
CID 70025805
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[3-(trifluoromethyl)phenyl]sulfanylthiophene-2-carboxamide
CID 70025742

Frequently Asked Questions

What is the IUPAC name of N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[2-(trifluoromethylsulfonylamino)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[2-(trifluoromethylsulfonylamino)phenyl]thiophene-2-carboxamide (CID 18535379) is N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[2-(trifluoromethylsulfonylamino)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[2-(trifluoromethylsulfonylamino)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[2-(trifluoromethylsulfonylamino)phenyl]thiophene-2-carboxamide is O=C(NC1CC2CCC1N2)c1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)s1.
What is the InChIKey of N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[2-(trifluoromethylsulfonylamino)phenyl]thiophene-2-carboxamide?
The InChIKey is JBNGEDOGRSNVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3S2/c19-18(20,21)29(26,27)24-12-4-2-1-3-11(12)15-7-8-16(28-15)17(25)23-14-9-10-5-6-13(14)22-10/h1-4,7-8,10,13-14,22,24H,5-6,9H2,(H,23,25).
What are the key properties of N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[2-(trifluoromethylsulfonylamino)phenyl]thiophene-2-carboxamide?
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[2-(trifluoromethylsulfonylamino)phenyl]thiophene-2-carboxamide has a molecular weight of 445.49 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[2-(trifluoromethylsulfonylamino)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 18535379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).