N'-[4-(4-methoxyphenyl)sulfanylphenyl]-N-(2-pyrrol-1-ylethyl)oxamide

C21H21N3O3S — CID 99714030

IUPACN'-[4-(4-methoxyphenyl)sulfanylphenyl]-N-(2-pyrrol-1-ylethyl)oxamide
SMILESCOc1ccc(Sc2ccc(NC(=O)C(=O)NCCn3cccc3)cc2)cc1
InChIInChI=1S/C21H21N3O3S/c1-27-17-6-10-19(11-7-17)28-18-8-4-16(5-9-18)23-21(26)20(25)22-12-15-24-13-2-3-14-24/h2-11,13-14H,12,15H2,1H3,(H,22,25)(H,23,26)
InChIKeyOUEZPLDHQDXNKB-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.40
Rot. Bonds7

About N'-[4-(4-methoxyphenyl)sulfanylphenyl]-N-(2-pyrrol-1-ylethyl)oxamide

N'-[4-(4-methoxyphenyl)sulfanylphenyl]-N-(2-pyrrol-1-ylethyl)oxamide (PubChem CID 99714030) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N'-[4-(4-methoxyphenyl)sulfanylphenyl]-N-(2-pyrrol-1-ylethyl)oxamide.

Molecular Properties

Compound NameN'-[4-(4-methoxyphenyl)sulfanylphenyl]-N-(2-pyrrol-1-ylethyl)oxamide
PubChem CID99714030
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN'-[4-(4-methoxyphenyl)sulfanylphenyl]-N-(2-pyrrol-1-ylethyl)oxamide
SMILESCOc1ccc(Sc2ccc(NC(=O)C(=O)NCCn3cccc3)cc2)cc1
InChIInChI=1S/C21H21N3O3S/c1-27-17-6-10-19(11-7-17)28-18-8-4-16(5-9-18)23-21(26)20(25)22-12-15-24-13-2-3-14-24/h2-11,13-14H,12,15H2,1H3,(H,22,25)(H,23,26)
InChIKeyOUEZPLDHQDXNKB-UHFFFAOYSA-N
XLogP3.40
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-N'-(4-methoxyphenyl)oxamide
CID 7541375
3-acetamido-N-[4-(4-methoxyphenyl)sulfanylphenyl]propanamide
CID 167892845
N'-(4-methoxyphenyl)-N-prop-2-enyloxamide
CID 3102348
N'-[4-(diethylamino)phenyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 108507482
2-hydroxy-4-methoxy-N-(2-pyrrol-1-ylethyl)benzamide
CID 103722588
N'-(4-tert-butylphenyl)-N-[2-(4-methoxyphenoxy)ethyl]oxamide
CID 108529800
N'-(4-methoxyphenyl)-N-[(2-methylphenyl)methyl]oxamide
CID 7292696
N-(4-methoxyphenyl)-N'-(4-phenoxyphenyl)oxamide
CID 44995857
N'-(4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44995864
(3S)-3-hydroxy-N-[4-(4-methoxyphenyl)sulfanylphenyl]pyrrolidine-1-carboxamide
CID 124567707
2-(4-methoxyanilino)-2-oxoacetic acid
CID 4962374
1-(4-chlorophenyl)-3-(2-pyrrol-1-ylethyl)urea
CID 110747680

Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-methoxyphenyl)sulfanylphenyl]-N-(2-pyrrol-1-ylethyl)oxamide?
The IUPAC name of N'-[4-(4-methoxyphenyl)sulfanylphenyl]-N-(2-pyrrol-1-ylethyl)oxamide (CID 99714030) is N'-[4-(4-methoxyphenyl)sulfanylphenyl]-N-(2-pyrrol-1-ylethyl)oxamide.
What is the SMILES notation for N'-[4-(4-methoxyphenyl)sulfanylphenyl]-N-(2-pyrrol-1-ylethyl)oxamide?
The canonical SMILES for N'-[4-(4-methoxyphenyl)sulfanylphenyl]-N-(2-pyrrol-1-ylethyl)oxamide is COc1ccc(Sc2ccc(NC(=O)C(=O)NCCn3cccc3)cc2)cc1.
What is the InChIKey of N'-[4-(4-methoxyphenyl)sulfanylphenyl]-N-(2-pyrrol-1-ylethyl)oxamide?
The InChIKey is OUEZPLDHQDXNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-27-17-6-10-19(11-7-17)28-18-8-4-16(5-9-18)23-21(26)20(25)22-12-15-24-13-2-3-14-24/h2-11,13-14H,12,15H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N'-[4-(4-methoxyphenyl)sulfanylphenyl]-N-(2-pyrrol-1-ylethyl)oxamide?
N'-[4-(4-methoxyphenyl)sulfanylphenyl]-N-(2-pyrrol-1-ylethyl)oxamide has a molecular weight of 395.48 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-methoxyphenyl)sulfanylphenyl]-N-(2-pyrrol-1-ylethyl)oxamide is sourced from PubChem (CID 99714030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).