N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide

C26H30FN5O3S — CID 24815071

IUPACN-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESCC(=O)N1CCN(CCOc2ccc(NC(=O)CSc3ccc(F)cc3)cc2-c2ccnn2C)CC1
InChIInChI=1S/C26H30FN5O3S/c1-19(33)32-13-11-31(12-14-32)15-16-35-25-8-5-21(17-23(25)24-9-10-28-30(24)2)29-26(34)18-36-22-6-3-20(27)4-7-22/h3-10,17H,11-16,18H2,1-2H3,(H,29,34)
InChIKeyQMFJRNCXOZKOJB-UHFFFAOYSA-N
MW511.62 g/mol
LogP3.50
Rot. Bonds9

About N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide

N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide (PubChem CID 24815071) has the molecular formula C26H30FN5O3S and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
PubChem CID24815071
Molecular FormulaC26H30FN5O3S
Molecular Weight511.62 g/mol
Exact Mass511.21
IUPAC NameN-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESCC(=O)N1CCN(CCOc2ccc(NC(=O)CSc3ccc(F)cc3)cc2-c2ccnn2C)CC1
InChIInChI=1S/C26H30FN5O3S/c1-19(33)32-13-11-31(12-14-32)15-16-35-25-8-5-21(17-23(25)24-9-10-28-30(24)2)29-26(34)18-36-22-6-3-20(27)4-7-22/h3-10,17H,11-16,18H2,1-2H3,(H,29,34)
InChIKeyQMFJRNCXOZKOJB-UHFFFAOYSA-N
XLogP3.50
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide (CID 24815071) is N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide is CC(=O)N1CCN(CCOc2ccc(NC(=O)CSc3ccc(F)cc3)cc2-c2ccnn2C)CC1.
What is the InChIKey of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide?
The InChIKey is QMFJRNCXOZKOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3S/c1-19(33)32-13-11-31(12-14-32)15-16-35-25-8-5-21(17-23(25)24-9-10-28-30(24)2)29-26(34)18-36-22-6-3-20(27)4-7-22/h3-10,17H,11-16,18H2,1-2H3,(H,29,34).
What are the key properties of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide?
N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide has a molecular weight of 511.62 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 24815071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).