N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[3-(trifluoromethyl)phenyl]sulfanylthiophene-2-carboxamide

C18H17F3N2OS2 — CID 70025742

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[3-(trifluoromethyl)phenyl]sulfanylthiophene-2-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc(Sc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C18H17F3N2OS2/c19-18(20,21)10-2-1-3-12(8-10)25-16-7-6-15(26-16)17(24)23-14-9-11-4-5-13(14)22-11/h1-3,6-8,11,13-14,22H,4-5,9H2,(H,23,24)/t11-,13+,14-/m1/s1
InChIKeyKURGKCMJXHCOOZ-KWCYVHTRSA-N
MW398.48 g/mol
LogP4.54
Rot. Bonds4

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[3-(trifluoromethyl)phenyl]sulfanylthiophene-2-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[3-(trifluoromethyl)phenyl]sulfanylthiophene-2-carboxamide (PubChem CID 70025742) has the molecular formula C18H17F3N2OS2 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[3-(trifluoromethyl)phenyl]sulfanylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[3-(trifluoromethyl)phenyl]sulfanylthiophene-2-carboxamide
PubChem CID70025742
Molecular FormulaC18H17F3N2OS2
Molecular Weight398.48 g/mol
Exact Mass398.07
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[3-(trifluoromethyl)phenyl]sulfanylthiophene-2-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc(Sc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C18H17F3N2OS2/c19-18(20,21)10-2-1-3-12(8-10)25-16-7-6-15(26-16)17(24)23-14-9-11-4-5-13(14)22-11/h1-3,6-8,11,13-14,22H,4-5,9H2,(H,23,24)/t11-,13+,14-/m1/s1
InChIKeyKURGKCMJXHCOOZ-KWCYVHTRSA-N
XLogP4.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-phenylsulfanylthiophene-2-carboxamide
CID 18535408
N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanylthiophene-2-carboxamide;hydrochloride
CID 157248969
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(4-cyanophenyl)sulfanylthiophene-2-carboxamide
CID 18535393
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(furan-3-ylsulfanyl)thiophene-2-carboxamide
CID 18535618
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-(4-morpholin-4-ylphenyl)sulfanylthiophene-2-carboxamide
CID 20585480
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(5-chlorofuran-2-yl)sulfanylthiophene-2-carboxamide
CID 70025990
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-(1,3-oxazol-5-ylsulfanyl)thiophene-2-carboxamide
CID 70025930
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[(2-methoxy-1,3-oxazol-5-yl)sulfanyl]thiophene-2-carboxamide
CID 70026070
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-(3-methylphenoxy)thiophene-2-carboxamide
CID 18535221

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[3-(trifluoromethyl)phenyl]sulfanylthiophene-2-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[3-(trifluoromethyl)phenyl]sulfanylthiophene-2-carboxamide (CID 70025742) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[3-(trifluoromethyl)phenyl]sulfanylthiophene-2-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[3-(trifluoromethyl)phenyl]sulfanylthiophene-2-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[3-(trifluoromethyl)phenyl]sulfanylthiophene-2-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc(Sc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[3-(trifluoromethyl)phenyl]sulfanylthiophene-2-carboxamide?
The InChIKey is KURGKCMJXHCOOZ-KWCYVHTRSA-N. The full InChI is InChI=1S/C18H17F3N2OS2/c19-18(20,21)10-2-1-3-12(8-10)25-16-7-6-15(26-16)17(24)23-14-9-11-4-5-13(14)22-11/h1-3,6-8,11,13-14,22H,4-5,9H2,(H,23,24)/t11-,13+,14-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[3-(trifluoromethyl)phenyl]sulfanylthiophene-2-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[3-(trifluoromethyl)phenyl]sulfanylthiophene-2-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[3-(trifluoromethyl)phenyl]sulfanylthiophene-2-carboxamide is sourced from PubChem (CID 70025742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).