N-(4-acetamidophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide

C24H23N5O2S — CID 4063703

IUPACN-(4-acetamidophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)cc1
InChIInChI=1S/C24H23N5O2S/c1-18(30)26-20-9-11-21(12-10-20)27-23(31)17-32-16-19-15-25-29(22-7-3-2-4-8-22)24(19)28-13-5-6-14-28/h2-15H,16-17H2,1H3,(H,26,30)(H,27,31)
InChIKeyQKSBWLUGUQMYNZ-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.49
Rot. Bonds8

About N-(4-acetamidophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide

N-(4-acetamidophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (PubChem CID 4063703) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
PubChem CID4063703
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC NameN-(4-acetamidophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)cc1
InChIInChI=1S/C24H23N5O2S/c1-18(30)26-20-9-11-21(12-10-20)27-23(31)17-32-16-19-15-25-29(22-7-3-2-4-8-22)24(19)28-13-5-6-14-28/h2-15H,16-17H2,1H3,(H,26,30)(H,27,31)
InChIKeyQKSBWLUGUQMYNZ-UHFFFAOYSA-N
XLogP4.49
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)-N-(thien-2-ylmethyl)acetamide
CID 3237996
2-{[4-benzyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide
CID 2816022
N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-2-{[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2816031
2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3239021
N-(2-morpholin-4-ylethyl)-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)acetamide
CID 3240440
({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)acetic acid
CID 3244520
N-[3-(acetylamino)phenyl]-2-{[5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 3245447
N-[3-(acetylamino)phenyl]-2-({4-(4-methylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)acetamide
CID 3245938
N-methyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 4063705
N-(4-acetamidophenyl)-2-[(5-ethyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7267687
1-(4-Benzylpiperazin-1-YL)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)ethan-1-one
CID 9550766
N-(2,4-Dimethylphenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 16011448

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (CID 4063703) is N-(4-acetamidophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is CC(=O)Nc1ccc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is QKSBWLUGUQMYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-18(30)26-20-9-11-21(12-10-20)27-23(31)17-32-16-19-15-25-29(22-7-3-2-4-8-22)24(19)28-13-5-6-14-28/h2-15H,16-17H2,1H3,(H,26,30)(H,27,31).
What are the key properties of N-(4-acetamidophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
N-(4-acetamidophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 445.55 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 4063703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).