(3S,6R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

C21H21FN2O4S — CID 39975896

IUPAC(3S,6R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESO=C(NC[C@@H]1COc2ccccc2O1)[C@H]1CS[C@H](Cc2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C21H21FN2O4S/c22-14-7-5-13(6-8-14)9-19-21(26)24-16(12-29-19)20(25)23-10-15-11-27-17-3-1-2-4-18(17)28-15/h1-8,15-16,19H,9-12H2,(H,23,25)(H,24,26)/t15-,16-,19-/m1/s1
InChIKeyYNLDVFOCYWONHR-GPMSIDNRSA-N
MW416.47 g/mol
LogP1.92
Rot. Bonds5

About (3S,6R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

(3S,6R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 39975896) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is (3S,6R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S,6R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID39975896
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name(3S,6R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESO=C(NC[C@@H]1COc2ccccc2O1)[C@H]1CS[C@H](Cc2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C21H21FN2O4S/c22-14-7-5-13(6-8-14)9-19-21(26)24-16(12-29-19)20(25)23-10-15-11-27-17-3-1-2-4-18(17)28-15/h1-8,15-16,19H,9-12H2,(H,23,25)(H,24,26)/t15-,16-,19-/m1/s1
InChIKeyYNLDVFOCYWONHR-GPMSIDNRSA-N
XLogP1.92
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,6R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide with MolForge

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Related Compounds

(3S,6S)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 51933187
(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 125077563
N-(3-ethoxypropyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24672365
(2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-2-carboxamide;hydrochloride
CID 119679860
(3R,6R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 32767074
(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
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 39769201
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 17492148
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119266213
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119266199
6-[(2-fluorophenyl)methyl]-5-oxo-N-(pyrrolidin-2-ylmethyl)thiomorpholine-3-carboxamide;hydrochloride
CID 119509884
N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24653802

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of (3S,6R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (CID 39975896) is (3S,6R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for (3S,6R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for (3S,6R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1CS[C@H](Cc2ccc(F)cc2)C(=O)N1.
What is the InChIKey of (3S,6R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is YNLDVFOCYWONHR-GPMSIDNRSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c22-14-7-5-13(6-8-14)9-19-21(26)24-16(12-29-19)20(25)23-10-15-11-27-17-3-1-2-4-18(17)28-15/h1-8,15-16,19H,9-12H2,(H,23,25)(H,24,26)/t15-,16-,19-/m1/s1.
What are the key properties of (3S,6R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
(3S,6R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 416.47 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 39975896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).