3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

C17H23FN2O4S — CID 113121103

IUPAC3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(=O)N(CCC(=O)NC1CCS(=O)(=O)C1)CCc1ccc(F)cc1
InChIInChI=1S/C17H23FN2O4S/c1-13(21)20(9-6-14-2-4-15(18)5-3-14)10-7-17(22)19-16-8-11-25(23,24)12-16/h2-5,16H,6-12H2,1H3,(H,19,22)
InChIKeyGGHQSKSMSBOLGO-UHFFFAOYSA-N
MW370.45 g/mol
LogP0.91
Rot. Bonds7

About 3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 113121103) has the molecular formula C17H23FN2O4S and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID113121103
Molecular FormulaC17H23FN2O4S
Molecular Weight370.45 g/mol
Exact Mass370.14
IUPAC Name3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(=O)N(CCC(=O)NC1CCS(=O)(=O)C1)CCc1ccc(F)cc1
InChIInChI=1S/C17H23FN2O4S/c1-13(21)20(9-6-14-2-4-15(18)5-3-14)10-7-17(22)19-16-8-11-25(23,24)12-16/h2-5,16H,6-12H2,1H3,(H,19,22)
InChIKeyGGHQSKSMSBOLGO-UHFFFAOYSA-N
XLogP0.91
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113118228
3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113119754
3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113126678
3-[acetyl(3-methoxypropyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113117111
3-(N-acetyl-2,3,4-trifluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113135238
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9251696
N'-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 108526868
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8999083
3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113126548
N-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026291
3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(2-methylpropyl)propanamide
CID 113121058
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide
CID 41089096

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 113121103) is 3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is CC(=O)N(CCC(=O)NC1CCS(=O)(=O)C1)CCc1ccc(F)cc1.
What is the InChIKey of 3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is GGHQSKSMSBOLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4S/c1-13(21)20(9-6-14-2-4-15(18)5-3-14)10-7-17(22)19-16-8-11-25(23,24)12-16/h2-5,16H,6-12H2,1H3,(H,19,22).
What are the key properties of 3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 370.45 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 113121103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).