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

C20H21FN2O2S — CID 24621420

IUPACN-(2,3-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESCc1cccc(NC(=O)C2CSC(Cc3ccc(F)cc3)C(=O)N2)c1C
InChIInChI=1S/C20H21FN2O2S/c1-12-4-3-5-16(13(12)2)22-19(24)17-11-26-18(20(25)23-17)10-14-6-8-15(21)9-7-14/h3-9,17-18H,10-11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyJGPNAPQDWSCMFP-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.22
Rot. Bonds4

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

N-(2,3-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 24621420) has the molecular formula C20H21FN2O2S and a molecular weight of 372.47 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID24621420
Molecular FormulaC20H21FN2O2S
Molecular Weight372.47 g/mol
Exact Mass372.13
IUPAC NameN-(2,3-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESCc1cccc(NC(=O)C2CSC(Cc3ccc(F)cc3)C(=O)N2)c1C
InChIInChI=1S/C20H21FN2O2S/c1-12-4-3-5-16(13(12)2)22-19(24)17-11-26-18(20(25)23-17)10-14-6-8-15(21)9-7-14/h3-9,17-18H,10-11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyJGPNAPQDWSCMFP-UHFFFAOYSA-N
XLogP3.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
6-[(4-fluorophenyl)methyl]-5-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]thiomorpholine-3-carboxamide
CID 24653877
N-[4-fluoro-3-(methanesulfonamido)phenyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24677287
N-(3-ethoxypropyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24672365
(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-dimethylphenyl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 45012649
N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24653802
(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-[1-(4-ethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24675722
N-(2,3-dimethylphenyl)-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119261895
(2S)-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119261902

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (CID 24621420) is N-(2,3-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is Cc1cccc(NC(=O)C2CSC(Cc3ccc(F)cc3)C(=O)N2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is JGPNAPQDWSCMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2S/c1-12-4-3-5-16(13(12)2)22-19(24)17-11-26-18(20(25)23-17)10-14-6-8-15(21)9-7-14/h3-9,17-18H,10-11H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-(2,3-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
N-(2,3-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 24621420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).