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

C24H24N4O2S — CID 3563940

IUPACN-[(4-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCOc1ccc(CNC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)cc1
InChIInChI=1S/C24H24N4O2S/c1-30-22-11-9-19(10-12-22)15-25-23(29)18-31-17-20-16-26-28(21-7-3-2-4-8-21)24(20)27-13-5-6-14-27/h2-14,16H,15,17-18H2,1H3,(H,25,29)
InChIKeyHOVRYQSYKJKCHQ-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.22
Rot. Bonds9

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

N-[(4-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (PubChem CID 3563940) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
PubChem CID3563940
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCOc1ccc(CNC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)cc1
InChIInChI=1S/C24H24N4O2S/c1-30-22-11-9-19(10-12-22)15-25-23(29)18-31-17-20-16-26-28(21-7-3-2-4-8-21)24(20)27-13-5-6-14-27/h2-14,16H,15,17-18H2,1H3,(H,25,29)
InChIKeyHOVRYQSYKJKCHQ-UHFFFAOYSA-N
XLogP4.22
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 4058986
N-benzyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide
CID 22511709
2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 22511699
N-(2,3-dimethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 22511686
N-cycloheptyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 3563935
N-(1-benzylpiperidin-4-yl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 22511695
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320624
2-[(4-methoxyphenyl)methylsulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 53279657
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8928793
2-[[1-(2-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methylsulfanyl]acetic acid
CID 53212716
N-[[4-(dimethylamino)phenyl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 53278903

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (CID 3563940) is N-[(4-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is COc1ccc(CNC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is HOVRYQSYKJKCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-30-22-11-9-19(10-12-22)15-25-23(29)18-31-17-20-16-26-28(21-7-3-2-4-8-21)24(20)27-13-5-6-14-27/h2-14,16H,15,17-18H2,1H3,(H,25,29).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
N-[(4-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 432.55 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 3563940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).