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

C20H29N3O3S — CID 91624160

IUPACN'-(4-ethoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
SMILESCCOc1ccc(NC(=O)C(=O)NCC2CCN(C3CCSC3)CC2)cc1
InChIInChI=1S/C20H29N3O3S/c1-2-26-18-5-3-16(4-6-18)22-20(25)19(24)21-13-15-7-10-23(11-8-15)17-9-12-27-14-17/h3-6,15,17H,2,7-14H2,1H3,(H,21,24)(H,22,25)
InChIKeyBQDUFGCZBICIAQ-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.36
Rot. Bonds6

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

N'-(4-ethoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide (PubChem CID 91624160) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is N'-(4-ethoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(4-ethoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
PubChem CID91624160
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC NameN'-(4-ethoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
SMILESCCOc1ccc(NC(=O)C(=O)NCC2CCN(C3CCSC3)CC2)cc1
InChIInChI=1S/C20H29N3O3S/c1-2-26-18-5-3-16(4-6-18)22-20(25)19(24)21-13-15-7-10-23(11-8-15)17-9-12-27-14-17/h3-6,15,17H,2,7-14H2,1H3,(H,21,24)(H,22,25)
InChIKeyBQDUFGCZBICIAQ-UHFFFAOYSA-N
XLogP2.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.36
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-methoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 121109804
N'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide
CID 91814292
N-(cyclohexylmethyl)-N'-(4-ethoxyphenyl)oxamide
CID 2988776
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-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(4-ethoxyphenyl)oxamide
CID 73167610
N'-(2-methyl-4-nitrophenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 121109828
N'-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]oxamide
CID 3156748
N'-(4-ethoxyphenyl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide
CID 7255910
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
(4-ethoxyphenyl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
CID 138810956

Frequently Asked Questions

What is the IUPAC name of N'-(4-ethoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide?
The IUPAC name of N'-(4-ethoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide (CID 91624160) is N'-(4-ethoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide.
What is the SMILES notation for N'-(4-ethoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide?
The canonical SMILES for N'-(4-ethoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide is CCOc1ccc(NC(=O)C(=O)NCC2CCN(C3CCSC3)CC2)cc1.
What is the InChIKey of N'-(4-ethoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide?
The InChIKey is BQDUFGCZBICIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-2-26-18-5-3-16(4-6-18)22-20(25)19(24)21-13-15-7-10-23(11-8-15)17-9-12-27-14-17/h3-6,15,17H,2,7-14H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N'-(4-ethoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide?
N'-(4-ethoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide has a molecular weight of 391.54 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide is sourced from PubChem (CID 91624160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).