1-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazol-3-yl]methyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide

C20H21FN4O3S — CID 78835940

IUPAC1-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazol-3-yl]methyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
SMILESCc1cc(NC(=O)C2CCN(Cn3cc(-c4ccc(F)cc4)oc3=S)CC2)no1
InChIInChI=1S/C20H21FN4O3S/c1-13-10-18(23-28-13)22-19(26)15-6-8-24(9-7-15)12-25-11-17(27-20(25)29)14-2-4-16(21)5-3-14/h2-5,10-11,15H,6-9,12H2,1H3,(H,22,23,26)
InChIKeyIQXLZHAHDZCQBN-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.22
Rot. Bonds5

About 1-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazol-3-yl]methyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide

1-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazol-3-yl]methyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide (PubChem CID 78835940) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazol-3-yl]methyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazol-3-yl]methyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
PubChem CID78835940
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name1-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazol-3-yl]methyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
SMILESCc1cc(NC(=O)C2CCN(Cn3cc(-c4ccc(F)cc4)oc3=S)CC2)no1
InChIInChI=1S/C20H21FN4O3S/c1-13-10-18(23-28-13)22-19(26)15-6-8-24(9-7-15)12-25-11-17(27-20(25)29)14-2-4-16(21)5-3-14/h2-5,10-11,15H,6-9,12H2,1H3,(H,22,23,26)
InChIKeyIQXLZHAHDZCQBN-UHFFFAOYSA-N
XLogP4.22
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazol-3-yl]methyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazol-3-yl]methyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide (CID 78835940) is 1-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazol-3-yl]methyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazol-3-yl]methyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazol-3-yl]methyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide is Cc1cc(NC(=O)C2CCN(Cn3cc(-c4ccc(F)cc4)oc3=S)CC2)no1.
What is the InChIKey of 1-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazol-3-yl]methyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide?
The InChIKey is IQXLZHAHDZCQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-13-10-18(23-28-13)22-19(26)15-6-8-24(9-7-15)12-25-11-17(27-20(25)29)14-2-4-16(21)5-3-14/h2-5,10-11,15H,6-9,12H2,1H3,(H,22,23,26).
What are the key properties of 1-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazol-3-yl]methyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide?
1-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazol-3-yl]methyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazol-3-yl]methyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 78835940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).