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

C24H29FN2O4S — CID 24653802

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESCCOc1ccc(CCNC(=O)C2CSC(Cc3ccc(F)cc3)C(=O)N2)cc1OCC
InChIInChI=1S/C24H29FN2O4S/c1-3-30-20-10-7-17(13-21(20)31-4-2)11-12-26-23(28)19-15-32-22(24(29)27-19)14-16-5-8-18(25)9-6-16/h5-10,13,19,22H,3-4,11-12,14-15H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyUCEUDJSZDWKIIU-UHFFFAOYSA-N
MW460.57 g/mol
LogP3.12
Rot. Bonds10

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

N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 24653802) has the molecular formula C24H29FN2O4S and a molecular weight of 460.57 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID24653802
Molecular FormulaC24H29FN2O4S
Molecular Weight460.57 g/mol
Exact Mass460.18
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESCCOc1ccc(CCNC(=O)C2CSC(Cc3ccc(F)cc3)C(=O)N2)cc1OCC
InChIInChI=1S/C24H29FN2O4S/c1-3-30-20-10-7-17(13-21(20)31-4-2)11-12-26-23(28)19-15-32-22(24(29)27-19)14-16-5-8-18(25)9-6-16/h5-10,13,19,22H,3-4,11-12,14-15H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyUCEUDJSZDWKIIU-UHFFFAOYSA-N
XLogP3.12
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethoxypropyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24672365
(2S)-N-[2-(3,4-diethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 119264764
N-[1-(4-ethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24675722
(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
(2S,4S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120616882
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 3440656
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(4-fluorophenyl)oxamide
CID 108512624
1-cyclopropyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108887610
N-[4-fluoro-3-(methanesulfonamido)phenyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24677287
N-(2,3-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24621420
4-ethoxy-N-[2-(4-fluorophenyl)ethyl]-3-methoxybenzamide
CID 9391807

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (CID 24653802) is N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is CCOc1ccc(CCNC(=O)C2CSC(Cc3ccc(F)cc3)C(=O)N2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is UCEUDJSZDWKIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4S/c1-3-30-20-10-7-17(13-21(20)31-4-2)11-12-26-23(28)19-15-32-22(24(29)27-19)14-16-5-8-18(25)9-6-16/h5-10,13,19,22H,3-4,11-12,14-15H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 460.57 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 24653802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).