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

C24H24N4O2S — CID 4058989

IUPACN-[(3-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCOc1cccc(CNC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c1
InChIInChI=1S/C24H24N4O2S/c1-30-22-11-7-8-19(14-22)15-25-23(29)18-31-17-20-16-26-28(21-9-3-2-4-10-21)24(20)27-12-5-6-13-27/h2-14,16H,15,17-18H2,1H3,(H,25,29)
InChIKeyZMINLYXINBQYOU-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.22
Rot. Bonds9

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

N-[(3-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (PubChem CID 4058989) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
PubChem CID4058989
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC NameN-[(3-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCOc1cccc(CNC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c1
InChIInChI=1S/C24H24N4O2S/c1-30-22-11-7-8-19(14-22)15-25-23(29)18-31-17-20-16-26-28(21-9-3-2-4-10-21)24(20)27-12-5-6-13-27/h2-14,16H,15,17-18H2,1H3,(H,25,29)
InChIKeyZMINLYXINBQYOU-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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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (CID 4058989) is N-[(3-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is COc1cccc(CNC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is ZMINLYXINBQYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-30-22-11-7-8-19(14-22)15-25-23(29)18-31-17-20-16-26-28(21-9-3-2-4-10-21)24(20)27-12-5-6-13-27/h2-14,16H,15,17-18H2,1H3,(H,25,29).
What are the key properties of N-[(3-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
N-[(3-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-[(3-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 4058989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).