N-(2,3-dimethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide

C24H24N4OS — CID 22511686

IUPACN-(2,3-dimethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c1C
InChIInChI=1S/C24H24N4OS/c1-18-9-8-12-22(19(18)2)26-23(29)17-30-16-20-15-25-28(21-10-4-3-5-11-21)24(20)27-13-6-7-14-27/h3-15H,16-17H2,1-2H3,(H,26,29)
InChIKeyWONMNWQZRNIWOO-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.15
Rot. Bonds7

About N-(2,3-dimethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide

N-(2,3-dimethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (PubChem CID 22511686) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
PubChem CID22511686
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC NameN-(2,3-dimethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c1C
InChIInChI=1S/C24H24N4OS/c1-18-9-8-12-22(19(18)2)26-23(29)17-30-16-20-15-25-28(21-10-4-3-5-11-21)24(20)27-13-6-7-14-27/h3-15H,16-17H2,1-2H3,(H,26,29)
InChIKeyWONMNWQZRNIWOO-UHFFFAOYSA-N
XLogP5.15
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 4058986
2-[[1-(2-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methylsulfanyl]acetic acid
CID 53212716
N-[(4-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 3563940
2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 22511699
2-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 864327
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 53279072
1-morpholin-4-yl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propan-1-one
CID 6625694
N-(2,3-dimethylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 4068687
2-(2-amino-2-methylpropyl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 66229045
2-(benzylamino)-N-(2,3-dimethylphenyl)acetamide
CID 54813873
2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40827780
N-(2,3-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995094

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (CID 22511686) is N-(2,3-dimethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is Cc1cccc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is WONMNWQZRNIWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-18-9-8-12-22(19(18)2)26-23(29)17-30-16-20-15-25-28(21-10-4-3-5-11-21)24(20)27-13-6-7-14-27/h3-15H,16-17H2,1-2H3,(H,26,29).
What are the key properties of N-(2,3-dimethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
N-(2,3-dimethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 416.55 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 22511686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).