2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyl]piperazin-1-yl]-N-propylacetamide

C20H29FN4O3S — CID 55372552

IUPAC2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyl]piperazin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCN(C(=O)C(C)SCC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C20H29FN4O3S/c1-3-8-22-18(26)13-24-9-11-25(12-10-24)20(28)15(2)29-14-19(27)23-17-6-4-16(21)5-7-17/h4-7,15H,3,8-14H2,1-2H3,(H,22,26)(H,23,27)
InChIKeySVVCVPKLKRKSOC-UHFFFAOYSA-N
MW424.54 g/mol
LogP1.56
Rot. Bonds9

About 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyl]piperazin-1-yl]-N-propylacetamide

2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyl]piperazin-1-yl]-N-propylacetamide (PubChem CID 55372552) has the molecular formula C20H29FN4O3S and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyl]piperazin-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyl]piperazin-1-yl]-N-propylacetamide
PubChem CID55372552
Molecular FormulaC20H29FN4O3S
Molecular Weight424.54 g/mol
Exact Mass424.19
IUPAC Name2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyl]piperazin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCN(C(=O)C(C)SCC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C20H29FN4O3S/c1-3-8-22-18(26)13-24-9-11-25(12-10-24)20(28)15(2)29-14-19(27)23-17-6-4-16(21)5-7-17/h4-7,15H,3,8-14H2,1-2H3,(H,22,26)(H,23,27)
InChIKeySVVCVPKLKRKSOC-UHFFFAOYSA-N
XLogP1.56
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxamide
CID 17446865
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-hexylacetamide
CID 8804929
2-[1-(3-anilinopyrrolidin-1-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 56580966
2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide;dihydrochloride
CID 120502556
N-(4-fluorophenyl)-2-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylacetamide;hydrochloride
CID 119546108
(2R)-N-(4-fluorophenyl)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-2-phenylacetamide
CID 8774242
2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55376747
2-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 30455222
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55787973
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892847
N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 51172066
N-(4-fluorophenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8719254

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyl]piperazin-1-yl]-N-propylacetamide?
The IUPAC name of 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyl]piperazin-1-yl]-N-propylacetamide (CID 55372552) is 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyl]piperazin-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyl]piperazin-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyl]piperazin-1-yl]-N-propylacetamide is CCCNC(=O)CN1CCN(C(=O)C(C)SCC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyl]piperazin-1-yl]-N-propylacetamide?
The InChIKey is SVVCVPKLKRKSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O3S/c1-3-8-22-18(26)13-24-9-11-25(12-10-24)20(28)15(2)29-14-19(27)23-17-6-4-16(21)5-7-17/h4-7,15H,3,8-14H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyl]piperazin-1-yl]-N-propylacetamide?
2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyl]piperazin-1-yl]-N-propylacetamide has a molecular weight of 424.54 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyl]piperazin-1-yl]-N-propylacetamide is sourced from PubChem (CID 55372552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).