2-(2-benzhydryloxyethylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C28H29N3O3S — CID 24574661

IUPAC2-(2-benzhydryloxyethylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CSCCOC(c2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H29N3O3S/c1-21-26(28(33)31(30(21)2)24-16-10-5-11-17-24)29-25(32)20-35-19-18-34-27(22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-17,27H,18-20H2,1-2H3,(H,29,32)
InChIKeyMVUJKQCFABGJEJ-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.96
Rot. Bonds10

About 2-(2-benzhydryloxyethylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2-(2-benzhydryloxyethylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 24574661) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-(2-benzhydryloxyethylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(2-benzhydryloxyethylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
PubChem CID24574661
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name2-(2-benzhydryloxyethylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CSCCOC(c2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H29N3O3S/c1-21-26(28(33)31(30(21)2)24-16-10-5-11-17-24)29-25(32)20-35-19-18-34-27(22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-17,27H,18-20H2,1-2H3,(H,29,32)
InChIKeyMVUJKQCFABGJEJ-UHFFFAOYSA-N
XLogP4.96
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(2-benzhydryloxyethylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1412018
2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 24574607
[(2R)-1-amino-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7953647
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfanylpropanamide
CID 34673124
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 7799589
2-[(4-chlorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 1138769
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methoxy-2-phenylacetamide
CID 40612688
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2344933
2-(4-benzhydrylpiperazin-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 648425
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethylbutanamide
CID 8701756
2-(2-benzhydryloxyethylsulfanyl)-N-(2,5-dimethylphenyl)acetamide
CID 22830724
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpropylsulfanyl)propanamide
CID 46575255

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzhydryloxyethylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The IUPAC name of 2-(2-benzhydryloxyethylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 24574661) is 2-(2-benzhydryloxyethylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-(2-benzhydryloxyethylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-(2-benzhydryloxyethylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is Cc1c(NC(=O)CSCCOC(c2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-(2-benzhydryloxyethylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The InChIKey is MVUJKQCFABGJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-21-26(28(33)31(30(21)2)24-16-10-5-11-17-24)29-25(32)20-35-19-18-34-27(22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-17,27H,18-20H2,1-2H3,(H,29,32).
What are the key properties of 2-(2-benzhydryloxyethylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
2-(2-benzhydryloxyethylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 487.63 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzhydryloxyethylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 24574661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).