N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide

C21H26FNO3S — CID 3440656

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
SMILESCCOc1ccc(CCNC(=O)CSCc2ccc(F)cc2)cc1OCC
InChIInChI=1S/C21H26FNO3S/c1-3-25-19-10-7-16(13-20(19)26-4-2)11-12-23-21(24)15-27-14-17-5-8-18(22)9-6-17/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,23,24)
InChIKeyRIQHGUMFVSTQAM-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.22
Rot. Bonds11

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide (PubChem CID 3440656) has the molecular formula C21H26FNO3S and a molecular weight of 391.51 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
PubChem CID3440656
Molecular FormulaC21H26FNO3S
Molecular Weight391.51 g/mol
Exact Mass391.16
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
SMILESCCOc1ccc(CCNC(=O)CSCc2ccc(F)cc2)cc1OCC
InChIInChI=1S/C21H26FNO3S/c1-3-25-19-10-7-16(13-20(19)26-4-2)11-12-23-21(24)15-27-14-17-5-8-18(22)9-6-17/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,23,24)
InChIKeyRIQHGUMFVSTQAM-UHFFFAOYSA-N
XLogP4.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 40903482
tert-butyl N-[2-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylethyl]carbamate
CID 84557364
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-fluorophenyl)acetamide
CID 26120183
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(4-fluorophenyl)oxamide
CID 108512624
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-diethoxyphenyl)methyl]acetamide
CID 100532693
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
CID 60637680
3-(3,4-diethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 38001101
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232209
N-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide
CID 20899940
N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 50772964
3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 16574764

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide (CID 3440656) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide is CCOc1ccc(CCNC(=O)CSCc2ccc(F)cc2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide?
The InChIKey is RIQHGUMFVSTQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3S/c1-3-25-19-10-7-16(13-20(19)26-4-2)11-12-23-21(24)15-27-14-17-5-8-18(22)9-6-17/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,23,24).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide has a molecular weight of 391.51 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 3440656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).