(3R,6R)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

C21H27FN2O2S — CID 98369337

IUPAC(3R,6R)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CS[C@H](Cc2ccc(F)cc2)C(=O)N1)[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C21H27FN2O2S/c1-12(17-9-14-2-5-15(17)8-14)23-20(25)18-11-27-19(21(26)24-18)10-13-3-6-16(22)7-4-13/h3-4,6-7,12,14-15,17-19H,2,5,8-11H2,1H3,(H,23,25)(H,24,26)/t12-,14-,15-,17+,18+,19-/m1/s1
InChIKeyZARGVBGIFOXWHK-YWVFQSSISA-N
MW390.52 g/mol
LogP2.91
Rot. Bonds5

About (3R,6R)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

(3R,6R)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 98369337) has the molecular formula C21H27FN2O2S and a molecular weight of 390.52 g/mol. Its IUPAC name is (3R,6R)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID98369337
Molecular FormulaC21H27FN2O2S
Molecular Weight390.52 g/mol
Exact Mass390.18
IUPAC Name(3R,6R)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CS[C@H](Cc2ccc(F)cc2)C(=O)N1)[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C21H27FN2O2S/c1-12(17-9-14-2-5-15(17)8-14)23-20(25)18-11-27-19(21(26)24-18)10-13-3-6-16(22)7-4-13/h3-4,6-7,12,14-15,17-19H,2,5,8-11H2,1H3,(H,23,25)(H,24,26)/t12-,14-,15-,17+,18+,19-/m1/s1
InChIKeyZARGVBGIFOXWHK-YWVFQSSISA-N
XLogP2.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,6R)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide with MolForge

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Related Compounds

N-(3-ethoxypropyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24672365
(3S,6S)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 51933187
(3R,6R)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 51933184
(3S,6R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 39975896
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 3878614
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 98512887
N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24653802
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19580094
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 98421287
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 98445975
N-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 120505485
N-benzyl-N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]oxamide
CID 108508984

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of (3R,6R)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (CID 98369337) is (3R,6R)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for (3R,6R)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for (3R,6R)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is C[C@@H](NC(=O)[C@@H]1CS[C@H](Cc2ccc(F)cc2)C(=O)N1)[C@@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of (3R,6R)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is ZARGVBGIFOXWHK-YWVFQSSISA-N. The full InChI is InChI=1S/C21H27FN2O2S/c1-12(17-9-14-2-5-15(17)8-14)23-20(25)18-11-27-19(21(26)24-18)10-13-3-6-16(22)7-4-13/h3-4,6-7,12,14-15,17-19H,2,5,8-11H2,1H3,(H,23,25)(H,24,26)/t12-,14-,15-,17+,18+,19-/m1/s1.
What are the key properties of (3R,6R)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
(3R,6R)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 390.52 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 98369337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).