2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-[2-(4-fluorophenyl)ethyl]acetamide

C22H27FN2O4S — CID 46595628

IUPAC2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESCOc1ccc(CN(CC(=O)NCCc2ccc(F)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H27FN2O4S/c1-29-21-8-4-18(5-9-21)14-25(20-11-13-30(27,28)16-20)15-22(26)24-12-10-17-2-6-19(23)7-3-17/h2-9,20H,10-16H2,1H3,(H,24,26)
InChIKeyDIMCKUBDBXBLBM-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.18
Rot. Bonds9

About 2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-[2-(4-fluorophenyl)ethyl]acetamide

2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-[2-(4-fluorophenyl)ethyl]acetamide (PubChem CID 46595628) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-[2-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
PubChem CID46595628
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESCOc1ccc(CN(CC(=O)NCCc2ccc(F)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H27FN2O4S/c1-29-21-8-4-18(5-9-21)14-25(20-11-13-30(27,28)16-20)15-22(26)24-12-10-17-2-6-19(23)7-3-17/h2-9,20H,10-16H2,1H3,(H,24,26)
InChIKeyDIMCKUBDBXBLBM-UHFFFAOYSA-N
XLogP2.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 51182965
N-(cyclopropylcarbamoyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide
CID 46595521
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)acetamide
CID 51260857
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea
CID 108901955
2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide
CID 35031781
N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
CID 109002924
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone
CID 78826539
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 55446333
N-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 55446420
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761409
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 113164980
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide
CID 60504834

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-[2-(4-fluorophenyl)ethyl]acetamide (CID 46595628) is 2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-[2-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-[2-(4-fluorophenyl)ethyl]acetamide is COc1ccc(CN(CC(=O)NCCc2ccc(F)cc2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is DIMCKUBDBXBLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-29-21-8-4-18(5-9-21)14-25(20-11-13-30(27,28)16-20)15-22(26)24-12-10-17-2-6-19(23)7-3-17/h2-9,20H,10-16H2,1H3,(H,24,26).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-[2-(4-fluorophenyl)ethyl]acetamide?
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-[2-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 434.53 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-[2-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 46595628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).