N'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide

C19H27N3O2S — CID 91814292

IUPACN'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide
SMILESO=C(NCC1CCN(C2CCSCC2)CC1)C(=O)Nc1ccccc1
InChIInChI=1S/C19H27N3O2S/c23-18(19(24)21-16-4-2-1-3-5-16)20-14-15-6-10-22(11-7-15)17-8-12-25-13-9-17/h1-5,15,17H,6-14H2,(H,20,23)(H,21,24)
InChIKeyXZQQWTLPBAFUEA-UHFFFAOYSA-N
MW361.51 g/mol
LogP2.35
Rot. Bonds4

About N'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide

N'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide (PubChem CID 91814292) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is N'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide
PubChem CID91814292
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC NameN'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide
SMILESO=C(NCC1CCN(C2CCSCC2)CC1)C(=O)Nc1ccccc1
InChIInChI=1S/C19H27N3O2S/c23-18(19(24)21-16-4-2-1-3-5-16)20-14-15-6-10-22(11-7-15)17-8-12-25-13-9-17/h1-5,15,17H,6-14H2,(H,20,23)(H,21,24)
InChIKeyXZQQWTLPBAFUEA-UHFFFAOYSA-N
XLogP2.35
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-(4-ethoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 91624160
N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 100684134
N'-(2-methylsulfanylphenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]oxamide
CID 100684012
N'-(1-phenylethyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 91624154
N-[[1-(dimethylcarbamoyl)piperidin-4-yl]methyl]-N'-phenyloxamide
CID 121020500
N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(3,5-dimethylphenyl)oxamide
CID 16886755
4-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide
CID 146078077
N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(2-ethylphenyl)oxamide
CID 16886788
N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(2-methylsulfanylphenyl)oxamide
CID 16886771
1-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 91624185
3-phenylsulfanyl-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]propanamide
CID 100682032

Frequently Asked Questions

What is the IUPAC name of N'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide?
The IUPAC name of N'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide (CID 91814292) is N'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide.
What is the SMILES notation for N'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide?
The canonical SMILES for N'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide is O=C(NCC1CCN(C2CCSCC2)CC1)C(=O)Nc1ccccc1.
What is the InChIKey of N'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide?
The InChIKey is XZQQWTLPBAFUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c23-18(19(24)21-16-4-2-1-3-5-16)20-14-15-6-10-22(11-7-15)17-8-12-25-13-9-17/h1-5,15,17H,6-14H2,(H,20,23)(H,21,24).
What are the key properties of N'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide?
N'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide has a molecular weight of 361.51 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide is sourced from PubChem (CID 91814292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).