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

C24H24N4O2S — CID 4058897

IUPACN-(4-ethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)cc1
InChIInChI=1S/C24H24N4O2S/c1-2-30-22-12-10-20(11-13-22)26-23(29)18-31-17-19-16-25-28(21-8-4-3-5-9-21)24(19)27-14-6-7-15-27/h3-16H,2,17-18H2,1H3,(H,26,29)
InChIKeySYRHQPQUKHQLHG-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.93
Rot. Bonds9

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

N-(4-ethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (PubChem CID 4058897) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
PubChem CID4058897
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC NameN-(4-ethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)cc1
InChIInChI=1S/C24H24N4O2S/c1-2-30-22-12-10-20(11-13-22)26-23(29)18-31-17-19-16-25-28(21-8-4-3-5-9-21)24(19)27-14-6-7-15-27/h3-16H,2,17-18H2,1H3,(H,26,29)
InChIKeySYRHQPQUKHQLHG-UHFFFAOYSA-N
XLogP4.93
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 ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-((4-(4-Ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 1418060
Acetamide, N-(4-methoxyphenyl)-2-((4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl)thio)-
CID 1023251
N-(2-Fluorophenyl)-2-{[4-(4-methoxyphenyl)-5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 5309421
N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4265272
1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-[4-(pyridin-4-ylmethoxy)-phenyl]-urea
CID 17941464
N-(4-ethoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1220734
N-(4-methoxyphenyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1136179
N-(4-Ethoxy-phenyl)-2-[5-pyridin-4-yl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 653740
N-(3-methoxybenzyl)-1-{[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide
CID 3235932
N-(3,5-dimethoxyphenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)acetamide
CID 3239833
N-(4-ethoxyphenyl)-2-({4-(4-methoxyphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)acetamide
CID 3239850
N-(2,5-dimethoxyphenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)acetamide
CID 3240913

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (CID 4058897) is N-(4-ethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is CCOc1ccc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is SYRHQPQUKHQLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-2-30-22-12-10-20(11-13-22)26-23(29)18-31-17-19-16-25-28(21-8-4-3-5-9-21)24(19)27-14-6-7-15-27/h3-16H,2,17-18H2,1H3,(H,26,29).
What are the key properties of N-(4-ethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 432.55 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 4058897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).