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

C24H24N4O3S — CID 3239833

IUPACN-(3,5-dimethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)cc(OC)c1
InChIInChI=1S/C24H24N4O3S/c1-30-21-12-19(13-22(14-21)31-2)26-23(29)17-32-16-18-15-25-28(20-8-4-3-5-9-20)24(18)27-10-6-7-11-27/h3-15H,16-17H2,1-2H3,(H,26,29)
InChIKeySTWAVLNHEPMFIF-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.55
Rot. Bonds9

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

N-(3,5-dimethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (PubChem CID 3239833) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
PubChem CID3239833
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC NameN-(3,5-dimethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)cc(OC)c1
InChIInChI=1S/C24H24N4O3S/c1-30-21-12-19(13-22(14-21)31-2)26-23(29)17-32-16-18-15-25-28(20-8-4-3-5-9-20)24(18)27-10-6-7-11-27/h3-15H,16-17H2,1-2H3,(H,26,29)
InChIKeySTWAVLNHEPMFIF-UHFFFAOYSA-N
XLogP4.55
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (CID 3239833) is N-(3,5-dimethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is COc1cc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is STWAVLNHEPMFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-30-21-12-19(13-22(14-21)31-2)26-23(29)17-32-16-18-15-25-28(20-8-4-3-5-9-20)24(18)27-10-6-7-11-27/h3-15H,16-17H2,1-2H3,(H,26,29).
What are the key properties of N-(3,5-dimethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
N-(3,5-dimethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 448.55 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 3239833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).