2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide

C22H24N4O2S — CID 55505000

IUPAC2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)NCCc2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C22H24N4O2S/c1-17-7-9-19(10-8-17)25-22(28)16-29-15-21(27)23-12-11-18-13-24-26(14-18)20-5-3-2-4-6-20/h2-10,13-14H,11-12,15-16H2,1H3,(H,23,27)(H,25,28)
InChIKeyOCYBSUOHLYQHQA-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.21
Rot. Bonds9

About 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide

2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide (PubChem CID 55505000) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
PubChem CID55505000
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)NCCc2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C22H24N4O2S/c1-17-7-9-19(10-8-17)25-22(28)16-29-15-21(27)23-12-11-18-13-24-26(14-18)20-5-3-2-4-6-20/h2-10,13-14H,11-12,15-16H2,1H3,(H,23,27)(H,25,28)
InChIKeyOCYBSUOHLYQHQA-UHFFFAOYSA-N
XLogP3.21
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methylphenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 134000703
N-(4-methylphenyl)-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetamide
CID 17416540
2-(2-anilino-2-oxoethyl)sulfanyl-N-(2-phenylethyl)acetamide
CID 7574875
3-amino-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide
CID 119700606
2-(2,6-dimethylphenoxy)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 134000654
N-[2-(4-methylphenoxy)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 38449360
N-[2-(3-fluorophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 31738193
N-[2-(3-chlorophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 39731212
2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 134000848
N-[2-oxo-2-[2-(1-phenylpyrazol-4-yl)ethylamino]ethyl]benzamide
CID 134000509
2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid
CID 122065245
2,2-diphenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 16606743

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide (CID 55505000) is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide is Cc1ccc(NC(=O)CSCC(=O)NCCc2cnn(-c3ccccc3)c2)cc1.
What is the InChIKey of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide?
The InChIKey is OCYBSUOHLYQHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-17-7-9-19(10-8-17)25-22(28)16-29-15-21(27)23-12-11-18-13-24-26(14-18)20-5-3-2-4-6-20/h2-10,13-14H,11-12,15-16H2,1H3,(H,23,27)(H,25,28).
What are the key properties of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide?
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide has a molecular weight of 408.53 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 55505000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).