2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide

C17H21FN4O2S — CID 51266512

IUPAC2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)N(C)Cc1cnn(C)c1
InChIInChI=1S/C17H21FN4O2S/c1-12(17(24)21(2)9-13-8-19-22(3)10-13)25-11-16(23)20-15-6-4-14(18)5-7-15/h4-8,10,12H,9,11H2,1-3H3,(H,20,23)
InChIKeyOGPRCAKMNIEIFH-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.28
Rot. Bonds7

About 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide (PubChem CID 51266512) has the molecular formula C17H21FN4O2S and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
PubChem CID51266512
Molecular FormulaC17H21FN4O2S
Molecular Weight364.45 g/mol
Exact Mass364.14
IUPAC Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)N(C)Cc1cnn(C)c1
InChIInChI=1S/C17H21FN4O2S/c1-12(17(24)21(2)9-13-8-19-22(3)10-13)25-11-16(23)20-15-6-4-14(18)5-7-15/h4-8,10,12H,9,11H2,1-3H3,(H,20,23)
InChIKeyOGPRCAKMNIEIFH-UHFFFAOYSA-N
XLogP2.28
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide?
The IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide (CID 51266512) is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide.
What is the SMILES notation for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide?
The canonical SMILES for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide is CC(SCC(=O)Nc1ccc(F)cc1)C(=O)N(C)Cc1cnn(C)c1.
What is the InChIKey of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide?
The InChIKey is OGPRCAKMNIEIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2S/c1-12(17(24)21(2)9-13-8-19-22(3)10-13)25-11-16(23)20-15-6-4-14(18)5-7-15/h4-8,10,12H,9,11H2,1-3H3,(H,20,23).
What are the key properties of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide?
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide has a molecular weight of 364.45 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide is sourced from PubChem (CID 51266512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).