N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide

C18H20FN3O5S2 — CID 12005851

IUPACN-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
SMILESO=C(NCc1cccs1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O5S2/c19-13-4-6-15(7-5-13)29(25,26)22-8-2-9-27-16(22)12-21-18(24)17(23)20-11-14-3-1-10-28-14/h1,3-7,10,16H,2,8-9,11-12H2,(H,20,23)(H,21,24)
InChIKeySCQMADNEAMOKTQ-UHFFFAOYSA-N
MW441.51 g/mol
LogP1.06
Rot. Bonds6

About N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide

N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide (PubChem CID 12005851) has the molecular formula C18H20FN3O5S2 and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
PubChem CID12005851
Molecular FormulaC18H20FN3O5S2
Molecular Weight441.51 g/mol
Exact Mass441.08
IUPAC NameN-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
SMILESO=C(NCc1cccs1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O5S2/c19-13-4-6-15(7-5-13)29(25,26)22-8-2-9-27-16(22)12-21-18(24)17(23)20-11-14-3-1-10-28-14/h1,3-7,10,16H,2,8-9,11-12H2,(H,20,23)(H,21,24)
InChIKeySCQMADNEAMOKTQ-UHFFFAOYSA-N
XLogP1.06
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
The IUPAC name of N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide (CID 12005851) is N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide.
What is the SMILES notation for N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
The canonical SMILES for N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide is O=C(NCc1cccs1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
The InChIKey is SCQMADNEAMOKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O5S2/c19-13-4-6-15(7-5-13)29(25,26)22-8-2-9-27-16(22)12-21-18(24)17(23)20-11-14-3-1-10-28-14/h1,3-7,10,16H,2,8-9,11-12H2,(H,20,23)(H,21,24).
What are the key properties of N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide has a molecular weight of 441.51 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide is sourced from PubChem (CID 12005851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).