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

C25H26N4O3S — CID 4063707

IUPACN-[(2,3-dimethoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCOc1cccc(CNC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c1OC
InChIInChI=1S/C25H26N4O3S/c1-31-22-12-8-9-19(24(22)32-2)15-26-23(30)18-33-17-20-16-27-29(21-10-4-3-5-11-21)25(20)28-13-6-7-14-28/h3-14,16H,15,17-18H2,1-2H3,(H,26,30)
InChIKeyNDGUGDJDIHUAAK-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.23
Rot. Bonds10

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

N-[(2,3-dimethoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (PubChem CID 4063707) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
PubChem CID4063707
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCOc1cccc(CNC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c1OC
InChIInChI=1S/C25H26N4O3S/c1-31-22-12-8-9-19(24(22)32-2)15-26-23(30)18-33-17-20-16-27-29(21-10-4-3-5-11-21)25(20)28-13-6-7-14-28/h3-14,16H,15,17-18H2,1-2H3,(H,26,30)
InChIKeyNDGUGDJDIHUAAK-UHFFFAOYSA-N
XLogP4.23
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-Ethoxyphenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 4058897
N-(3-methoxybenzyl)-1-{[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide
CID 3235932
N-(3,4-dimethoxyphenyl)-1-{[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide
CID 3236562
N-(3,5-dimethoxyphenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)acetamide
CID 3239833
N-(2,5-dimethoxyphenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)acetamide
CID 3240913
N-(1,3-benzodioxol-5-ylmethyl)-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)acetamide
CID 3242873
N-[(4-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 3563940
N-[(2-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 4058988
N-[(3-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 4058989
N-[(3,4-Dimethoxyphenyl)methyl]-1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-carboxamide
CID 16011076
N-[(3,4-Dimethoxyphenyl)methyl]-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 16011804
N-[2-(2,5-dimethoxyphenyl)ethyl]-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide
CID 16011903

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (CID 4063707) is N-[(2,3-dimethoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is COc1cccc(CNC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is NDGUGDJDIHUAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-31-22-12-8-9-19(24(22)32-2)15-26-23(30)18-33-17-20-16-27-29(21-10-4-3-5-11-21)25(20)28-13-6-7-14-28/h3-14,16H,15,17-18H2,1-2H3,(H,26,30).
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
N-[(2,3-dimethoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 462.58 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 4063707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).