N'-[(4-methoxyphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide

C19H23N3O5S2 — CID 16829969

IUPACN'-[(4-methoxyphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C19H23N3O5S2/c1-27-16-8-6-14(7-9-16)12-20-18(23)19(24)21-13-15-4-2-10-22(15)29(25,26)17-5-3-11-28-17/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,20,23)(H,21,24)
InChIKeyRTLUSZJOVHJTOI-UHFFFAOYSA-N
MW437.54 g/mol
LogP1.34
Rot. Bonds7

About N'-[(4-methoxyphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide

N'-[(4-methoxyphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide (PubChem CID 16829969) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N'-[(4-methoxyphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(4-methoxyphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
PubChem CID16829969
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC NameN'-[(4-methoxyphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C19H23N3O5S2/c1-27-16-8-6-14(7-9-16)12-20-18(23)19(24)21-13-15-4-2-10-22(15)29(25,26)17-5-3-11-28-17/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,20,23)(H,21,24)
InChIKeyRTLUSZJOVHJTOI-UHFFFAOYSA-N
XLogP1.34
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(4-methoxyphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The IUPAC name of N'-[(4-methoxyphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide (CID 16829969) is N'-[(4-methoxyphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide.
What is the SMILES notation for N'-[(4-methoxyphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The canonical SMILES for N'-[(4-methoxyphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide is COc1ccc(CNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of N'-[(4-methoxyphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The InChIKey is RTLUSZJOVHJTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-27-16-8-6-14(7-9-16)12-20-18(23)19(24)21-13-15-4-2-10-22(15)29(25,26)17-5-3-11-28-17/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N'-[(4-methoxyphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
N'-[(4-methoxyphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide has a molecular weight of 437.54 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methoxyphenyl)methyl]-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide is sourced from PubChem (CID 16829969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).