N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide

C20H28F2N4O6S — CID 16808159

IUPACN'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide
SMILESO=C(NCCCN1CCOCC1)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C20H28F2N4O6S/c21-15-3-4-16(22)17(13-15)33(29,30)26-7-2-10-32-18(26)14-24-20(28)19(27)23-5-1-6-25-8-11-31-12-9-25/h3-4,13,18H,1-2,5-12,14H2,(H,23,27)(H,24,28)
InChIKeyATBDDKCYMYKHIJ-UHFFFAOYSA-N
MW490.53 g/mol
LogP-0.34
Rot. Bonds8

About N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide

N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide (PubChem CID 16808159) has the molecular formula C20H28F2N4O6S and a molecular weight of 490.53 g/mol. Its IUPAC name is N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide.

Molecular Properties

Compound NameN'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide
PubChem CID16808159
Molecular FormulaC20H28F2N4O6S
Molecular Weight490.53 g/mol
Exact Mass490.17
IUPAC NameN'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide
SMILESO=C(NCCCN1CCOCC1)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C20H28F2N4O6S/c21-15-3-4-16(22)17(13-15)33(29,30)26-7-2-10-32-18(26)14-24-20(28)19(27)23-5-1-6-25-8-11-31-12-9-25/h3-4,13,18H,1-2,5-12,14H2,(H,23,27)(H,24,28)
InChIKeyATBDDKCYMYKHIJ-UHFFFAOYSA-N
XLogP-0.34
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide?
The IUPAC name of N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide (CID 16808159) is N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide.
What is the SMILES notation for N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide?
The canonical SMILES for N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide is O=C(NCCCN1CCOCC1)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide?
The InChIKey is ATBDDKCYMYKHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N4O6S/c21-15-3-4-16(22)17(13-15)33(29,30)26-7-2-10-32-18(26)14-24-20(28)19(27)23-5-1-6-25-8-11-31-12-9-25/h3-4,13,18H,1-2,5-12,14H2,(H,23,27)(H,24,28).
What are the key properties of N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide?
N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide has a molecular weight of 490.53 g/mol, XLogP of -0.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide is sourced from PubChem (CID 16808159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).