N'-[(3-methoxyphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide

C21H27N3O5S2 — CID 16829762

IUPACN'-[(3-methoxyphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide
SMILESCOc1cccc(CNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C21H27N3O5S2/c1-29-18-8-4-6-16(14-18)15-23-21(26)20(25)22-11-10-17-7-2-3-12-24(17)31(27,28)19-9-5-13-30-19/h4-6,8-9,13-14,17H,2-3,7,10-12,15H2,1H3,(H,22,25)(H,23,26)
InChIKeySMRUBZRGZZDNOA-UHFFFAOYSA-N
MW465.60 g/mol
LogP2.12
Rot. Bonds8

About N'-[(3-methoxyphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide

N'-[(3-methoxyphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide (PubChem CID 16829762) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is N'-[(3-methoxyphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-[(3-methoxyphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide
PubChem CID16829762
Molecular FormulaC21H27N3O5S2
Molecular Weight465.60 g/mol
Exact Mass465.14
IUPAC NameN'-[(3-methoxyphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide
SMILESCOc1cccc(CNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C21H27N3O5S2/c1-29-18-8-4-6-16(14-18)15-23-21(26)20(25)22-11-10-17-7-2-3-12-24(17)31(27,28)19-9-5-13-30-19/h4-6,8-9,13-14,17H,2-3,7,10-12,15H2,1H3,(H,22,25)(H,23,26)
InChIKeySMRUBZRGZZDNOA-UHFFFAOYSA-N
XLogP2.12
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.12
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'-[(3-methoxyphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide?
The IUPAC name of N'-[(3-methoxyphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide (CID 16829762) is N'-[(3-methoxyphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide.
What is the SMILES notation for N'-[(3-methoxyphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide?
The canonical SMILES for N'-[(3-methoxyphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide is COc1cccc(CNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2cccs2)c1.
What is the InChIKey of N'-[(3-methoxyphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide?
The InChIKey is SMRUBZRGZZDNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c1-29-18-8-4-6-16(14-18)15-23-21(26)20(25)22-11-10-17-7-2-3-12-24(17)31(27,28)19-9-5-13-30-19/h4-6,8-9,13-14,17H,2-3,7,10-12,15H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N'-[(3-methoxyphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide?
N'-[(3-methoxyphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide has a molecular weight of 465.60 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-methoxyphenyl)methyl]-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide is sourced from PubChem (CID 16829762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).