N'-tert-butyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide

C17H27N3O2S — CID 16887395

IUPACN'-tert-butyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
SMILESCC(C)(C)NC(=O)C(=O)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C17H27N3O2S/c1-17(2,3)19-16(22)15(21)18-11-13-6-8-20(9-7-13)12-14-5-4-10-23-14/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyXYWNPWXLFIBEGP-UHFFFAOYSA-N
MW337.49 g/mol
LogP1.99
Rot. Bonds4

About N'-tert-butyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide

N'-tert-butyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide (PubChem CID 16887395) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is N'-tert-butyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-tert-butyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
PubChem CID16887395
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC NameN'-tert-butyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
SMILESCC(C)(C)NC(=O)C(=O)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C17H27N3O2S/c1-17(2,3)19-16(22)15(21)18-11-13-6-8-20(9-7-13)12-14-5-4-10-23-14/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyXYWNPWXLFIBEGP-UHFFFAOYSA-N
XLogP1.99
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-tert-butyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The IUPAC name of N'-tert-butyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide (CID 16887395) is N'-tert-butyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide.
What is the SMILES notation for N'-tert-butyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The canonical SMILES for N'-tert-butyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide is CC(C)(C)NC(=O)C(=O)NCC1CCN(Cc2cccs2)CC1.
What is the InChIKey of N'-tert-butyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The InChIKey is XYWNPWXLFIBEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-17(2,3)19-16(22)15(21)18-11-13-6-8-20(9-7-13)12-14-5-4-10-23-14/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,18,21)(H,19,22).
What are the key properties of N'-tert-butyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
N'-tert-butyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide has a molecular weight of 337.49 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide is sourced from PubChem (CID 16887395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).