N'-(3-chloro-4-fluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide

C19H21ClFN3O2S — CID 16887370

IUPACN'-(3-chloro-4-fluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
SMILESO=C(NCC1CCN(Cc2cccs2)CC1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H21ClFN3O2S/c20-16-10-14(3-4-17(16)21)23-19(26)18(25)22-11-13-5-7-24(8-6-13)12-15-2-1-9-27-15/h1-4,9-10,13H,5-8,11-12H2,(H,22,25)(H,23,26)
InChIKeyTYQAAWMIVYLRRB-UHFFFAOYSA-N
MW409.91 g/mol
LogP3.51
Rot. Bonds5

About N'-(3-chloro-4-fluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide

N'-(3-chloro-4-fluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide (PubChem CID 16887370) has the molecular formula C19H21ClFN3O2S and a molecular weight of 409.91 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
PubChem CID16887370
Molecular FormulaC19H21ClFN3O2S
Molecular Weight409.91 g/mol
Exact Mass409.10
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
SMILESO=C(NCC1CCN(Cc2cccs2)CC1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H21ClFN3O2S/c20-16-10-14(3-4-17(16)21)23-19(26)18(25)22-11-13-5-7-24(8-6-13)12-15-2-1-9-27-15/h1-4,9-10,13H,5-8,11-12H2,(H,22,25)(H,23,26)
InChIKeyTYQAAWMIVYLRRB-UHFFFAOYSA-N
XLogP3.51
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 53.51
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'-(3-chloro-4-fluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide (CID 16887370) is N'-(3-chloro-4-fluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide is O=C(NCC1CCN(Cc2cccs2)CC1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The InChIKey is TYQAAWMIVYLRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O2S/c20-16-10-14(3-4-17(16)21)23-19(26)18(25)22-11-13-5-7-24(8-6-13)12-15-2-1-9-27-15/h1-4,9-10,13H,5-8,11-12H2,(H,22,25)(H,23,26).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
N'-(3-chloro-4-fluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide has a molecular weight of 409.91 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide is sourced from PubChem (CID 16887370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).