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

C19H22N4O2S — CID 4058986

IUPACN-(2-methoxyethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCOCCNC(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C19H22N4O2S/c1-25-12-9-20-18(24)15-26-14-16-13-21-23(17-7-3-2-4-8-17)19(16)22-10-5-6-11-22/h2-8,10-11,13H,9,12,14-15H2,1H3,(H,20,24)
InChIKeyOYEYOHYYQSIBAG-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.66
Rot. Bonds9

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

N-(2-methoxyethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (PubChem CID 4058986) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
PubChem CID4058986
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC NameN-(2-methoxyethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCOCCNC(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C19H22N4O2S/c1-25-12-9-20-18(24)15-26-14-16-13-21-23(17-7-3-2-4-8-17)19(16)22-10-5-6-11-22/h2-8,10-11,13H,9,12,14-15H2,1H3,(H,20,24)
InChIKeyOYEYOHYYQSIBAG-UHFFFAOYSA-N
XLogP2.66
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 3563940
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-benzyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide
CID 22511709
N-(1-benzylpiperidin-4-yl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 22511695
1-(4-chlorophenyl)-N-(2-methoxyethyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 30436764
2-[[1-(2-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methylsulfanyl]acetic acid
CID 53212716
1-morpholin-4-yl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propan-1-one
CID 6625694
N-[2-(dimethylamino)ethyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20892553
2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide
CID 92714739
2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide
CID 92714740

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (CID 4058986) is N-(2-methoxyethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is COCCNC(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1.
What is the InChIKey of N-(2-methoxyethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is OYEYOHYYQSIBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-25-12-9-20-18(24)15-26-14-16-13-21-23(17-7-3-2-4-8-17)19(16)22-10-5-6-11-22/h2-8,10-11,13H,9,12,14-15H2,1H3,(H,20,24).
What are the key properties of N-(2-methoxyethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
N-(2-methoxyethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 370.48 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 4058986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).