2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide

C21H21FN4O2S — CID 30101688

IUPAC2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
SMILESO=C(CSCC(=O)Nc1ccc(F)cc1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H21FN4O2S/c22-17-4-6-18(7-5-17)25-21(28)15-29-14-20(27)23-12-10-16-2-8-19(9-3-16)26-13-1-11-24-26/h1-9,11,13H,10,12,14-15H2,(H,23,27)(H,25,28)
InChIKeyCSHICTAEOJRNOA-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.04
Rot. Bonds9

About 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide (PubChem CID 30101688) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
PubChem CID30101688
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
SMILESO=C(CSCC(=O)Nc1ccc(F)cc1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H21FN4O2S/c22-17-4-6-18(7-5-17)25-21(28)15-29-14-20(27)23-12-10-16-2-8-19(9-3-16)26-13-1-11-24-26/h1-9,11,13H,10,12,14-15H2,(H,23,27)(H,25,28)
InChIKeyCSHICTAEOJRNOA-UHFFFAOYSA-N
XLogP3.04
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-pyridin-3-ylethyl)acetamide
CID 55555065
2-(4-methylphenyl)sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
CID 41412961
2-(2-anilino-2-oxoethyl)sulfanyl-N-(2-phenylethyl)acetamide
CID 7574875
2-(4-fluorophenoxy)-N-(4-pyrazol-1-ylphenyl)acetamide
CID 38416896
2-(2-oxo-1-pyridinyl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
CID 46604095
4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 39084029
N-[4-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111864261
2-(2-chlorophenyl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
CID 30525810
1-[2-(4-fluorophenyl)ethyl]-3-(4-pyrrol-1-ylphenyl)urea
CID 108886865
1-naphthalen-2-yl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 78871809
N-[4-[[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111864489
1-prop-2-enyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 47140200

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide (CID 30101688) is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide is O=C(CSCC(=O)Nc1ccc(F)cc1)NCCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide?
The InChIKey is CSHICTAEOJRNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c22-17-4-6-18(7-5-17)25-21(28)15-29-14-20(27)23-12-10-16-2-8-19(9-3-16)26-13-1-11-24-26/h1-9,11,13H,10,12,14-15H2,(H,23,27)(H,25,28).
What are the key properties of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide?
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide has a molecular weight of 412.49 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 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-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 30101688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).