(3S,6S)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

C20H21FN2O2S — CID 51933187

IUPAC(3S,6S)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESCCc1ccccc1NC(=O)[C@H]1CS[C@@H](Cc2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C20H21FN2O2S/c1-2-14-5-3-4-6-16(14)22-19(24)17-12-26-18(20(25)23-17)11-13-7-9-15(21)10-8-13/h3-10,17-18H,2,11-12H2,1H3,(H,22,24)(H,23,25)/t17-,18+/m1/s1
InChIKeyOTLHFKUEQJBKNQ-MSOLQXFVSA-N
MW372.47 g/mol
LogP3.17
Rot. Bonds5

About (3S,6S)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

(3S,6S)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 51933187) has the molecular formula C20H21FN2O2S and a molecular weight of 372.47 g/mol. Its IUPAC name is (3S,6S)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID51933187
Molecular FormulaC20H21FN2O2S
Molecular Weight372.47 g/mol
Exact Mass372.13
IUPAC Name(3S,6S)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESCCc1ccccc1NC(=O)[C@H]1CS[C@@H](Cc2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C20H21FN2O2S/c1-2-14-5-3-4-6-16(14)22-19(24)17-12-26-18(20(25)23-17)11-13-7-9-15(21)10-8-13/h3-10,17-18H,2,11-12H2,1H3,(H,22,24)(H,23,25)/t17-,18+/m1/s1
InChIKeyOTLHFKUEQJBKNQ-MSOLQXFVSA-N
XLogP3.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,6R)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 51933184
N-(2,3-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24621420
6-[(4-fluorophenyl)methyl]-5-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]thiomorpholine-3-carboxamide
CID 24653877
N-(3-ethoxypropyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24672365
(3R,6R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 32767074
(3S,6R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 39975896
N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24653802
(3S,6R)-6-[(2-fluorophenyl)methyl]-N-methoxy-5-oxothiomorpholine-3-carboxamide
CID 94014377
N-[1-(4-ethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24675722
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-quinolin-2-ylthiomorpholine-3-carboxamide
CID 94636001
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiomorpholine-3-carboxamide
CID 52536128
(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

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of (3S,6S)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (CID 51933187) is (3S,6S)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for (3S,6S)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for (3S,6S)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is CCc1ccccc1NC(=O)[C@H]1CS[C@@H](Cc2ccc(F)cc2)C(=O)N1.
What is the InChIKey of (3S,6S)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is OTLHFKUEQJBKNQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H21FN2O2S/c1-2-14-5-3-4-6-16(14)22-19(24)17-12-26-18(20(25)23-17)11-13-7-9-15(21)10-8-13/h3-10,17-18H,2,11-12H2,1H3,(H,22,24)(H,23,25)/t17-,18+/m1/s1.
What are the key properties of (3S,6S)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
(3S,6S)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 51933187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).