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

C20H25N3O5S2 — CID 16829968

IUPACN-[2-(2-methoxyphenyl)ethyl]-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
SMILESCOc1ccccc1CCNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C20H25N3O5S2/c1-28-17-8-3-2-6-15(17)10-11-21-19(24)20(25)22-14-16-7-4-12-23(16)30(26,27)18-9-5-13-29-18/h2-3,5-6,8-9,13,16H,4,7,10-12,14H2,1H3,(H,21,24)(H,22,25)
InChIKeyPOHHGHOTWFDDQC-UHFFFAOYSA-N
MW451.57 g/mol
LogP1.38
Rot. Bonds8

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

N-[2-(2-methoxyphenyl)ethyl]-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide (PubChem CID 16829968) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)ethyl]-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenyl)ethyl]-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
PubChem CID16829968
Molecular FormulaC20H25N3O5S2
Molecular Weight451.57 g/mol
Exact Mass451.12
IUPAC NameN-[2-(2-methoxyphenyl)ethyl]-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
SMILESCOc1ccccc1CCNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C20H25N3O5S2/c1-28-17-8-3-2-6-15(17)10-11-21-19(24)20(25)22-14-16-7-4-12-23(16)30(26,27)18-9-5-13-29-18/h2-3,5-6,8-9,13,16H,4,7,10-12,14H2,1H3,(H,21,24)(H,22,25)
InChIKeyPOHHGHOTWFDDQC-UHFFFAOYSA-N
XLogP1.38
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 51.38
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-[2-(2-methoxyphenyl)ethyl]-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide (CID 16829968) is N-[2-(2-methoxyphenyl)ethyl]-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide.
What is the SMILES notation for N-[2-(2-methoxyphenyl)ethyl]-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The canonical SMILES for N-[2-(2-methoxyphenyl)ethyl]-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide is COc1ccccc1CCNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-(2-methoxyphenyl)ethyl]-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The InChIKey is POHHGHOTWFDDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S2/c1-28-17-8-3-2-6-15(17)10-11-21-19(24)20(25)22-14-16-7-4-12-23(16)30(26,27)18-9-5-13-29-18/h2-3,5-6,8-9,13,16H,4,7,10-12,14H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[2-(2-methoxyphenyl)ethyl]-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
N-[2-(2-methoxyphenyl)ethyl]-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide has a molecular weight of 451.57 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenyl)ethyl]-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide is sourced from PubChem (CID 16829968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).