(1R,3S)-N-[2-[4-(5-acetylthiophen-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C22H22FN3O2S — CID 144701002

IUPAC(1R,3S)-N-[2-[4-(5-acetylthiophen-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(=O)c1ccc(-c2ccc(CC(C#N)NC(=O)[C@H]3N[C@@H]4CCC3C4)c(F)c2)s1
InChIInChI=1S/C22H22FN3O2S/c1-12(27)19-6-7-20(29-19)14-3-2-13(18(23)10-14)8-17(11-24)26-22(28)21-15-4-5-16(9-15)25-21/h2-3,6-7,10,15-17,21,25H,4-5,8-9H2,1H3,(H,26,28)/t15?,16-,17?,21+/m1/s1
InChIKeyRBPTYWDZURRUTK-LIFAGWGASA-N
MW411.50 g/mol
LogP3.45
Rot. Bonds6

About (1R,3S)-N-[2-[4-(5-acetylthiophen-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S)-N-[2-[4-(5-acetylthiophen-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 144701002) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is (1R,3S)-N-[2-[4-(5-acetylthiophen-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S)-N-[2-[4-(5-acetylthiophen-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID144701002
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name(1R,3S)-N-[2-[4-(5-acetylthiophen-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(=O)c1ccc(-c2ccc(CC(C#N)NC(=O)[C@H]3N[C@@H]4CCC3C4)c(F)c2)s1
InChIInChI=1S/C22H22FN3O2S/c1-12(27)19-6-7-20(29-19)14-3-2-13(18(23)10-14)8-17(11-24)26-22(28)21-15-4-5-16(9-15)25-21/h2-3,6-7,10,15-17,21,25H,4-5,8-9H2,1H3,(H,26,28)/t15?,16-,17?,21+/m1/s1
InChIKeyRBPTYWDZURRUTK-LIFAGWGASA-N
XLogP3.45
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-cyano-2-(2-fluoro-4-phenylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123140090
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430395
(1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155275996
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430661
(1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276391
N-[1-cyano-2-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123796853
N-[2-[4-(1-acetyl-5-methylpyrazol-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123414218
N-[1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123941550
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430644
N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276435
N-[1-cyano-2-[2-fluoro-4-(2-hydroxy-1-methyl-2H-pyridin-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123643797
N-[1-cyano-2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123977767

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-N-[2-[4-(5-acetylthiophen-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S)-N-[2-[4-(5-acetylthiophen-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 144701002) is (1R,3S)-N-[2-[4-(5-acetylthiophen-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S)-N-[2-[4-(5-acetylthiophen-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S)-N-[2-[4-(5-acetylthiophen-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(=O)c1ccc(-c2ccc(CC(C#N)NC(=O)[C@H]3N[C@@H]4CCC3C4)c(F)c2)s1.
What is the InChIKey of (1R,3S)-N-[2-[4-(5-acetylthiophen-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is RBPTYWDZURRUTK-LIFAGWGASA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-12(27)19-6-7-20(29-19)14-3-2-13(18(23)10-14)8-17(11-24)26-22(28)21-15-4-5-16(9-15)25-21/h2-3,6-7,10,15-17,21,25H,4-5,8-9H2,1H3,(H,26,28)/t15?,16-,17?,21+/m1/s1.
What are the key properties of (1R,3S)-N-[2-[4-(5-acetylthiophen-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S)-N-[2-[4-(5-acetylthiophen-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-N-[2-[4-(5-acetylthiophen-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 144701002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).