N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide

C21H25N3O4S — CID 16887361

IUPACN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
SMILESO=C(NCC1CCN(Cc2cccs2)CC1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25N3O4S/c25-20(21(26)23-16-3-4-18-19(12-16)28-10-9-27-18)22-13-15-5-7-24(8-6-15)14-17-2-1-11-29-17/h1-4,11-12,15H,5-10,13-14H2,(H,22,25)(H,23,26)
InChIKeyHWJQCPHGSLWFMO-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.49
Rot. Bonds5

About N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide (PubChem CID 16887361) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
PubChem CID16887361
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
SMILESO=C(NCC1CCN(Cc2cccs2)CC1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25N3O4S/c25-20(21(26)23-16-3-4-18-19(12-16)28-10-9-27-18)22-13-15-5-7-24(8-6-15)14-17-2-1-11-29-17/h1-4,11-12,15H,5-10,13-14H2,(H,22,25)(H,23,26)
InChIKeyHWJQCPHGSLWFMO-UHFFFAOYSA-N
XLogP2.49
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.49
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'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide (CID 16887361) is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide is O=C(NCC1CCN(Cc2cccs2)CC1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The InChIKey is HWJQCPHGSLWFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c25-20(21(26)23-16-3-4-18-19(12-16)28-10-9-27-18)22-13-15-5-7-24(8-6-15)14-17-2-1-11-29-17/h1-4,11-12,15H,5-10,13-14H2,(H,22,25)(H,23,26).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide has a molecular weight of 415.52 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide is sourced from PubChem (CID 16887361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).