(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(trifluoro-λ4-sulfanyl)phenyl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide

C21H21F4N3O2S — CID 176835584

IUPAC(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(trifluoro-λ4-sulfanyl)phenyl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2cccc(S(F)(F)F)c2)cc1F)NC(=O)[C@@H]1CNCCCO1
InChIInChI=1S/C21H21F4N3O2S/c22-19-11-15(14-3-1-4-18(10-14)31(23,24)25)5-6-16(19)9-17(12-26)28-21(29)20-13-27-7-2-8-30-20/h1,3-6,10-11,17,20,27H,2,7-9,13H2,(H,28,29)/t17-,20-/m0/s1
InChIKeyXMCWOUUQZYHMSH-PXNSSMCTSA-N
MW455.48 g/mol
LogP4.24
Rot. Bonds6

About (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(trifluoro-λ4-sulfanyl)phenyl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide

(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(trifluoro-λ4-sulfanyl)phenyl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 176835584) has the molecular formula C21H21F4N3O2S and a molecular weight of 455.48 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(trifluoro-λ4-sulfanyl)phenyl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(trifluoro-λ4-sulfanyl)phenyl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID176835584
Molecular FormulaC21H21F4N3O2S
Molecular Weight455.48 g/mol
Exact Mass455.13
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(trifluoro-λ4-sulfanyl)phenyl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2cccc(S(F)(F)F)c2)cc1F)NC(=O)[C@@H]1CNCCCO1
InChIInChI=1S/C21H21F4N3O2S/c22-19-11-15(14-3-1-4-18(10-14)31(23,24)25)5-6-16(19)9-17(12-26)28-21(29)20-13-27-7-2-8-30-20/h1,3-6,10-11,17,20,27H,2,7-9,13H2,(H,28,29)/t17-,20-/m0/s1
InChIKeyXMCWOUUQZYHMSH-PXNSSMCTSA-N
XLogP4.24
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-2,3-dihydroinden-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 176511011
N-[(1S)-1-cyano-2-[2-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175406278
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide;hydrate
CID 169494456
(2S)-N-[1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175406089
(2S)-N-[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)ethyl]-1,4-oxazepane-2-carboxamide
CID 171466616
N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175406107
(2S)-N-[1-cyano-2-[4-(2-cyclopentylethynyl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175406144
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methylspiro[indene-3,4'-piperidine]-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 177088969
N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175406131
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-pyrrolidine]-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 177088955
N-[1-cyano-2-[2-fluoro-4-[3-(2-morpholin-4-ylethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazocane-2-carboxamide;ethane
CID 177200565
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[indene-1,4'-piperidine]-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 170028605

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(trifluoro-λ4-sulfanyl)phenyl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(trifluoro-λ4-sulfanyl)phenyl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 176835584) is (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(trifluoro-λ4-sulfanyl)phenyl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(trifluoro-λ4-sulfanyl)phenyl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(trifluoro-λ4-sulfanyl)phenyl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is N#C[C@H](Cc1ccc(-c2cccc(S(F)(F)F)c2)cc1F)NC(=O)[C@@H]1CNCCCO1.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(trifluoro-λ4-sulfanyl)phenyl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is XMCWOUUQZYHMSH-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H21F4N3O2S/c22-19-11-15(14-3-1-4-18(10-14)31(23,24)25)5-6-16(19)9-17(12-26)28-21(29)20-13-27-7-2-8-30-20/h1,3-6,10-11,17,20,27H,2,7-9,13H2,(H,28,29)/t17-,20-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(trifluoro-λ4-sulfanyl)phenyl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(trifluoro-λ4-sulfanyl)phenyl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 455.48 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(trifluoro-λ4-sulfanyl)phenyl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 176835584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).