4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide

C26H30FN5O2S — CID 89165722

IUPAC4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
SMILESCc1sc(NC(=O)C23CCC(NCC(=O)N4C[C@@H](F)C[C@H]4C#N)(CC2)CC3)nc1-c1ccccc1
InChIInChI=1S/C26H30FN5O2S/c1-17-22(18-5-3-2-4-6-18)30-24(35-17)31-23(34)25-7-10-26(11-8-25,12-9-25)29-15-21(33)32-16-19(27)13-20(32)14-28/h2-6,19-20,29H,7-13,15-16H2,1H3,(H,30,31,34)/t19-,20-,25?,26?/m0/s1
InChIKeyPYYFRIZFQJRYKL-XCGOXOSTSA-N
MW495.62 g/mol
LogP4.20
Rot. Bonds6

About 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide

4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 89165722) has the molecular formula C26H30FN5O2S and a molecular weight of 495.62 g/mol. Its IUPAC name is 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
PubChem CID89165722
Molecular FormulaC26H30FN5O2S
Molecular Weight495.62 g/mol
Exact Mass495.21
IUPAC Name4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
SMILESCc1sc(NC(=O)C23CCC(NCC(=O)N4C[C@@H](F)C[C@H]4C#N)(CC2)CC3)nc1-c1ccccc1
InChIInChI=1S/C26H30FN5O2S/c1-17-22(18-5-3-2-4-6-18)30-24(35-17)31-23(34)25-7-10-26(11-8-25,12-9-25)29-15-21(33)32-16-19(27)13-20(32)14-28/h2-6,19-20,29H,7-13,15-16H2,1H3,(H,30,31,34)/t19-,20-,25?,26?/m0/s1
InChIKeyPYYFRIZFQJRYKL-XCGOXOSTSA-N
XLogP4.20
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide with MolForge

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Related Compounds

4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 143088846
(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44560158
2-cyano-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19173139
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide;hydrochloride
CID 2894436
N,N'-bis(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanediamide
CID 3493678
N-(4-benzoylphenyl)-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methylcyclohex-3-ene-1-carboxamide
CID 70990831
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethylcyclohexane-1-carboxamide
CID 70990887
cyclohexylmethyl 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate;methyl 4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]bicyclo[2.2.2]octane-1-carboxylate
CID 143732992
(2S,4S)-1-[2-[[(1R,5S)-3-(1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44567651
1-acetyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 6464404
4-fluoro-1-[2-[[1-(2-hydroxyacetyl)-4-methylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 10336493
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-1-cyanocyclohexane-1-carboxamide
CID 60584429

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide (CID 89165722) is 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide is Cc1sc(NC(=O)C23CCC(NCC(=O)N4C[C@@H](F)C[C@H]4C#N)(CC2)CC3)nc1-c1ccccc1.
What is the InChIKey of 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is PYYFRIZFQJRYKL-XCGOXOSTSA-N. The full InChI is InChI=1S/C26H30FN5O2S/c1-17-22(18-5-3-2-4-6-18)30-24(35-17)31-23(34)25-7-10-26(11-8-25,12-9-25)29-15-21(33)32-16-19(27)13-20(32)14-28/h2-6,19-20,29H,7-13,15-16H2,1H3,(H,30,31,34)/t19-,20-,25?,26?/m0/s1.
What are the key properties of 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 495.62 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 89165722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).