N'-(4-methoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide

C19H27N3O3S — CID 121109804

IUPACN'-(4-methoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
SMILESCOc1ccc(NC(=O)C(=O)NCC2CCN(C3CCSC3)CC2)cc1
InChIInChI=1S/C19H27N3O3S/c1-25-17-4-2-15(3-5-17)21-19(24)18(23)20-12-14-6-9-22(10-7-14)16-8-11-26-13-16/h2-5,14,16H,6-13H2,1H3,(H,20,23)(H,21,24)
InChIKeyUPTNVIFFRFOUKB-UHFFFAOYSA-N
MW377.51 g/mol
LogP1.97
Rot. Bonds5

About N'-(4-methoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide

N'-(4-methoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide (PubChem CID 121109804) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is N'-(4-methoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(4-methoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
PubChem CID121109804
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC NameN'-(4-methoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
SMILESCOc1ccc(NC(=O)C(=O)NCC2CCN(C3CCSC3)CC2)cc1
InChIInChI=1S/C19H27N3O3S/c1-25-17-4-2-15(3-5-17)21-19(24)18(23)20-12-14-6-9-22(10-7-14)16-8-11-26-13-16/h2-5,14,16H,6-13H2,1H3,(H,20,23)(H,21,24)
InChIKeyUPTNVIFFRFOUKB-UHFFFAOYSA-N
XLogP1.97
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-ethoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 91624160
N'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide
CID 91814292
N'-(2-methylsulfanylphenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]oxamide
CID 100684012
N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 100684134
1-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 91624185
N'-(1-phenylethyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 91624154
N'-(2-methyl-4-nitrophenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 121109828
N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 121109844
N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 121109843
N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 100682756
2-(2-chlorophenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]acetamide
CID 100681734
2-(2-methylphenoxy)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]acetamide
CID 100681688

Frequently Asked Questions

What is the IUPAC name of N'-(4-methoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide?
The IUPAC name of N'-(4-methoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide (CID 121109804) is N'-(4-methoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide.
What is the SMILES notation for N'-(4-methoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide?
The canonical SMILES for N'-(4-methoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide is COc1ccc(NC(=O)C(=O)NCC2CCN(C3CCSC3)CC2)cc1.
What is the InChIKey of N'-(4-methoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide?
The InChIKey is UPTNVIFFRFOUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-25-17-4-2-15(3-5-17)21-19(24)18(23)20-12-14-6-9-22(10-7-14)16-8-11-26-13-16/h2-5,14,16H,6-13H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N'-(4-methoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide?
N'-(4-methoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide has a molecular weight of 377.51 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide is sourced from PubChem (CID 121109804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).