N'-(2,5-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide

C21H27N3O4S — CID 16887339

IUPACN'-(2,5-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
SMILESCOc1ccc(OC)c(NC(=O)C(=O)NCC2CCN(Cc3cccs3)CC2)c1
InChIInChI=1S/C21H27N3O4S/c1-27-16-5-6-19(28-2)18(12-16)23-21(26)20(25)22-13-15-7-9-24(10-8-15)14-17-4-3-11-29-17/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyVEDKRSUYWHYZOT-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.73
Rot. Bonds7

About N'-(2,5-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide

N'-(2,5-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide (PubChem CID 16887339) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N'-(2,5-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(2,5-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
PubChem CID16887339
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN'-(2,5-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
SMILESCOc1ccc(OC)c(NC(=O)C(=O)NCC2CCN(Cc3cccs3)CC2)c1
InChIInChI=1S/C21H27N3O4S/c1-27-16-5-6-19(28-2)18(12-16)23-21(26)20(25)22-13-15-7-9-24(10-8-15)14-17-4-3-11-29-17/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyVEDKRSUYWHYZOT-UHFFFAOYSA-N
XLogP2.73
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(5-chloro-2-methoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887407
1-(2,5-dimethoxyphenyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111084457
2-(3,4-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 16896261
N'-(2,4-dimethoxyphenyl)-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887109
1-(2,4-dimethoxyphenyl)-3-[[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
CID 94335154
N'-(2,4-dimethoxyphenyl)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]oxamide
CID 16886684
N'-(3,4-difluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887376
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(2,5-dimethoxyphenyl)oxamide
CID 121107937
1-[(4-methoxyphenyl)methyl]-1-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
CID 48964602
N'-(2,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)oxamide
CID 3220610
N'-cyclohexyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887351
1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
CID 48964547

Frequently Asked Questions

What is the IUPAC name of N'-(2,5-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The IUPAC name of N'-(2,5-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide (CID 16887339) is N'-(2,5-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide.
What is the SMILES notation for N'-(2,5-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The canonical SMILES for N'-(2,5-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide is COc1ccc(OC)c(NC(=O)C(=O)NCC2CCN(Cc3cccs3)CC2)c1.
What is the InChIKey of N'-(2,5-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The InChIKey is VEDKRSUYWHYZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-27-16-5-6-19(28-2)18(12-16)23-21(26)20(25)22-13-15-7-9-24(10-8-15)14-17-4-3-11-29-17/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N'-(2,5-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
N'-(2,5-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide has a molecular weight of 417.53 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,5-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide is sourced from PubChem (CID 16887339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).