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

C22H29N3O2S — CID 16887418

IUPACN'-(4-propan-2-ylphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
SMILESCC(C)c1ccc(NC(=O)C(=O)NCC2CCN(Cc3cccs3)CC2)cc1
InChIInChI=1S/C22H29N3O2S/c1-16(2)18-5-7-19(8-6-18)24-22(27)21(26)23-14-17-9-11-25(12-10-17)15-20-4-3-13-28-20/h3-8,13,16-17H,9-12,14-15H2,1-2H3,(H,23,26)(H,24,27)
InChIKeySNVWTPYPFZZPJT-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.84
Rot. Bonds6

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

N'-(4-propan-2-ylphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide (PubChem CID 16887418) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is N'-(4-propan-2-ylphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(4-propan-2-ylphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
PubChem CID16887418
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC NameN'-(4-propan-2-ylphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
SMILESCC(C)c1ccc(NC(=O)C(=O)NCC2CCN(Cc3cccs3)CC2)cc1
InChIInChI=1S/C22H29N3O2S/c1-16(2)18-5-7-19(8-6-18)24-22(27)21(26)23-14-17-9-11-25(12-10-17)15-20-4-3-13-28-20/h3-8,13,16-17H,9-12,14-15H2,1-2H3,(H,23,26)(H,24,27)
InChIKeySNVWTPYPFZZPJT-UHFFFAOYSA-N
XLogP3.84
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.84
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'-(4-propan-2-ylphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The IUPAC name of N'-(4-propan-2-ylphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide (CID 16887418) is N'-(4-propan-2-ylphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide.
What is the SMILES notation for N'-(4-propan-2-ylphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The canonical SMILES for N'-(4-propan-2-ylphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide is CC(C)c1ccc(NC(=O)C(=O)NCC2CCN(Cc3cccs3)CC2)cc1.
What is the InChIKey of N'-(4-propan-2-ylphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The InChIKey is SNVWTPYPFZZPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-16(2)18-5-7-19(8-6-18)24-22(27)21(26)23-14-17-9-11-25(12-10-17)15-20-4-3-13-28-20/h3-8,13,16-17H,9-12,14-15H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N'-(4-propan-2-ylphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
N'-(4-propan-2-ylphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide has a molecular weight of 399.56 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-propan-2-ylphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide is sourced from PubChem (CID 16887418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).