1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone

C21H26FN3O3S2 — CID 45354829

IUPAC1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone
SMILESO=C(CNC(c1ccc(F)cc1)c1cccs1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C21H26FN3O3S2/c22-17-5-3-16(4-6-17)21(19-2-1-12-29-19)23-14-20(26)25-10-8-24(9-11-25)18-7-13-30(27,28)15-18/h1-6,12,18,21,23H,7-11,13-15H2
InChIKeyFRMKVOKKZXEFJW-UHFFFAOYSA-N
MW451.59 g/mol
LogP1.90
Rot. Bonds6

About 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone

1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone (PubChem CID 45354829) has the molecular formula C21H26FN3O3S2 and a molecular weight of 451.59 g/mol. Its IUPAC name is 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone.

Molecular Properties

Compound Name1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone
PubChem CID45354829
Molecular FormulaC21H26FN3O3S2
Molecular Weight451.59 g/mol
Exact Mass451.14
IUPAC Name1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone
SMILESO=C(CNC(c1ccc(F)cc1)c1cccs1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C21H26FN3O3S2/c22-17-5-3-16(4-6-17)21(19-2-1-12-29-19)23-14-20(26)25-10-8-24(9-11-25)18-7-13-30(27,28)15-18/h1-6,12,18,21,23H,7-11,13-15H2
InChIKeyFRMKVOKKZXEFJW-UHFFFAOYSA-N
XLogP1.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone
CID 46566924
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone
CID 37223240
methyl 2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetate
CID 94176340
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]ethanone
CID 31383484
(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 30639724
2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 84855092
2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 8864417
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 85026741
2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 8868503
[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 18230331
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 85026674
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 40804196

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone?
The IUPAC name of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone (CID 45354829) is 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone.
What is the SMILES notation for 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone?
The canonical SMILES for 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone is O=C(CNC(c1ccc(F)cc1)c1cccs1)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone?
The InChIKey is FRMKVOKKZXEFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S2/c22-17-5-3-16(4-6-17)21(19-2-1-12-29-19)23-14-20(26)25-10-8-24(9-11-25)18-7-13-30(27,28)15-18/h1-6,12,18,21,23H,7-11,13-15H2.
What are the key properties of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone?
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone has a molecular weight of 451.59 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]ethanone is sourced from PubChem (CID 45354829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).