N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide

C19H24F3N3O2S — CID 100684134

IUPACN-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
SMILESO=C(NCC1CCN([C@H]2CCSC2)CC1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H24F3N3O2S/c20-19(21,22)14-2-1-3-15(10-14)24-18(27)17(26)23-11-13-4-7-25(8-5-13)16-6-9-28-12-16/h1-3,10,13,16H,4-9,11-12H2,(H,23,26)(H,24,27)/t16-/m0/s1
InChIKeyUANYRVMMRXOJIF-INIZCTEOSA-N
MW415.48 g/mol
LogP2.98
Rot. Bonds4

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

N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide (PubChem CID 100684134) has the molecular formula C19H24F3N3O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
PubChem CID100684134
Molecular FormulaC19H24F3N3O2S
Molecular Weight415.48 g/mol
Exact Mass415.15
IUPAC NameN-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
SMILESO=C(NCC1CCN([C@H]2CCSC2)CC1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H24F3N3O2S/c20-19(21,22)14-2-1-3-15(10-14)24-18(27)17(26)23-11-13-4-7-25(8-5-13)16-6-9-28-12-16/h1-3,10,13,16H,4-9,11-12H2,(H,23,26)(H,24,27)/t16-/m0/s1
InChIKeyUANYRVMMRXOJIF-INIZCTEOSA-N
XLogP2.98
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.98
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

1-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 91624185
N-[[1-(thian-4-yl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzamide
CID 91814223
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 16886734
N'-(4-ethoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 91624160
N'-(2-methylsulfanylphenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]oxamide
CID 100684012
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 72716893
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
1-[(3R)-thiolan-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 30983731
N'-(3-acetamidophenyl)-N-[(1-methylpiperidin-4-yl)methyl]oxamide
CID 16886569
N-ethyl-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 2251553
3-(dimethylamino)-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]benzamide
CID 100681580
1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121109364

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide (CID 100684134) is N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide is O=C(NCC1CCN([C@H]2CCSC2)CC1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide?
The InChIKey is UANYRVMMRXOJIF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24F3N3O2S/c20-19(21,22)14-2-1-3-15(10-14)24-18(27)17(26)23-11-13-4-7-25(8-5-13)16-6-9-28-12-16/h1-3,10,13,16H,4-9,11-12H2,(H,23,26)(H,24,27)/t16-/m0/s1.
What are the key properties of N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide?
N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide has a molecular weight of 415.48 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 100684134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).