N-[1-(4-ethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

C22H25FN2O3S — CID 24675722

IUPACN-[1-(4-ethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESCCOc1ccc(C(C)NC(=O)C2CSC(Cc3ccc(F)cc3)C(=O)N2)cc1
InChIInChI=1S/C22H25FN2O3S/c1-3-28-18-10-6-16(7-11-18)14(2)24-21(26)19-13-29-20(22(27)25-19)12-15-4-8-17(23)9-5-15/h4-11,14,19-20H,3,12-13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyKHYDJNISTNLHAZ-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.24
Rot. Bonds7

About N-[1-(4-ethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

N-[1-(4-ethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 24675722) has the molecular formula C22H25FN2O3S and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[1-(4-ethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-ethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID24675722
Molecular FormulaC22H25FN2O3S
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC NameN-[1-(4-ethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESCCOc1ccc(C(C)NC(=O)C2CSC(Cc3ccc(F)cc3)C(=O)N2)cc1
InChIInChI=1S/C22H25FN2O3S/c1-3-28-18-10-6-16(7-11-18)14(2)24-21(26)19-13-29-20(22(27)25-19)12-15-4-8-17(23)9-5-15/h4-11,14,19-20H,3,12-13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyKHYDJNISTNLHAZ-UHFFFAOYSA-N
XLogP3.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-ethoxyphenyl)ethyl]cyclobutanecarboxamide
CID 2918368
N-(2,3-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24621420
(2R)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(4-fluorophenoxy)propanamide
CID 28958208
cis-(1S,2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 124756785
N-[1-(4-ethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 167846002
N-[1-(4-ethoxyphenyl)ethyl]-2-(4-fluorophenoxy)butanamide
CID 46770805
2-(4-ethoxyphenyl)sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 134028864
(3R,6R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 32767074
2-(4-ethylphenoxy)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 26561037
2-(4-ethylphenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 26561038
N-[1-(4-ethoxyphenyl)ethyl]oxolane-2-carboxamide
CID 17173548
3-(4-fluorophenoxy)-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 43060182

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-[1-(4-ethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (CID 24675722) is N-[1-(4-ethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-[1-(4-ethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-[1-(4-ethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is CCOc1ccc(C(C)NC(=O)C2CSC(Cc3ccc(F)cc3)C(=O)N2)cc1.
What is the InChIKey of N-[1-(4-ethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is KHYDJNISTNLHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3S/c1-3-28-18-10-6-16(7-11-18)14(2)24-21(26)19-13-29-20(22(27)25-19)12-15-4-8-17(23)9-5-15/h4-11,14,19-20H,3,12-13H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[1-(4-ethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
N-[1-(4-ethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 24675722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).