2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

C23H26FN3O3S — CID 55656628

IUPAC2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H26FN3O3S/c1-17-3-2-4-20(13-17)25-21(28)15-31-16-23(30)27-11-9-26(10-12-27)22(29)14-18-5-7-19(24)8-6-18/h2-8,13H,9-12,14-16H2,1H3,(H,25,28)
InChIKeyGELZFWIJLRKRNX-UHFFFAOYSA-N
MW443.54 g/mol
LogP2.72
Rot. Bonds7

About 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 55656628) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID55656628
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC Name2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H26FN3O3S/c1-17-3-2-4-20(13-17)25-21(28)15-31-16-23(30)27-11-9-26(10-12-27)22(29)14-18-5-7-19(24)8-6-18/h2-8,13H,9-12,14-16H2,1H3,(H,25,28)
InChIKeyGELZFWIJLRKRNX-UHFFFAOYSA-N
XLogP2.72
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 1057942
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9146230
N-(3-methylphenyl)-2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide
CID 9255116
N-(3-fluorophenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 9020103
2-[2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 55860099
3-(4-fluorophenyl)-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110666027
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 42906074
N-(4-fluorophenyl)-2-(2-oxo-2-piperazin-1-ylethyl)sulfanylacetamide
CID 39161773
N-(4-fluorophenyl)-2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9435872
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684289
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9095730
2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 967041

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (CID 55656628) is 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSCC(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is GELZFWIJLRKRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-17-3-2-4-20(13-17)25-21(28)15-31-16-23(30)27-11-9-26(10-12-27)22(29)14-18-5-7-19(24)8-6-18/h2-8,13H,9-12,14-16H2,1H3,(H,25,28).
What are the key properties of 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 443.54 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 55656628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).