3-fluoro-N-[4-methyl-5-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide

C20H23FN4O3S — CID 78896945

IUPAC3-fluoro-N-[4-methyl-5-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide
SMILESCNC(=O)CN1CCN(C(=O)c2sc(NC(=O)c3cccc(F)c3)cc2C)CC1
InChIInChI=1S/C20H23FN4O3S/c1-13-10-17(23-19(27)14-4-3-5-15(21)11-14)29-18(13)20(28)25-8-6-24(7-9-25)12-16(26)22-2/h3-5,10-11H,6-9,12H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyCZFMXYJQWMMUOL-UHFFFAOYSA-N
MW418.49 g/mol
LogP1.95
Rot. Bonds5

About 3-fluoro-N-[4-methyl-5-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide

3-fluoro-N-[4-methyl-5-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide (PubChem CID 78896945) has the molecular formula C20H23FN4O3S and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-fluoro-N-[4-methyl-5-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-methyl-5-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide
PubChem CID78896945
Molecular FormulaC20H23FN4O3S
Molecular Weight418.49 g/mol
Exact Mass418.15
IUPAC Name3-fluoro-N-[4-methyl-5-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide
SMILESCNC(=O)CN1CCN(C(=O)c2sc(NC(=O)c3cccc(F)c3)cc2C)CC1
InChIInChI=1S/C20H23FN4O3S/c1-13-10-17(23-19(27)14-4-3-5-15(21)11-14)29-18(13)20(28)25-8-6-24(7-9-25)12-16(26)22-2/h3-5,10-11H,6-9,12H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyCZFMXYJQWMMUOL-UHFFFAOYSA-N
XLogP1.95
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-methyl-5-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide?
The IUPAC name of 3-fluoro-N-[4-methyl-5-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide (CID 78896945) is 3-fluoro-N-[4-methyl-5-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[4-methyl-5-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[4-methyl-5-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide is CNC(=O)CN1CCN(C(=O)c2sc(NC(=O)c3cccc(F)c3)cc2C)CC1.
What is the InChIKey of 3-fluoro-N-[4-methyl-5-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide?
The InChIKey is CZFMXYJQWMMUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3S/c1-13-10-17(23-19(27)14-4-3-5-15(21)11-14)29-18(13)20(28)25-8-6-24(7-9-25)12-16(26)22-2/h3-5,10-11H,6-9,12H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 3-fluoro-N-[4-methyl-5-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide?
3-fluoro-N-[4-methyl-5-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide has a molecular weight of 418.49 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-methyl-5-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 78896945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).