N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide

C20H26F2N4O6S — CID 18562501

IUPACN'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
SMILESO=C(NCCCN1CCCC1=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C20H26F2N4O6S/c21-14-5-6-15(22)16(12-14)33(30,31)26-10-3-11-32-18(26)13-24-20(29)19(28)23-7-2-9-25-8-1-4-17(25)27/h5-6,12,18H,1-4,7-11,13H2,(H,23,28)(H,24,29)
InChIKeyQMLJPKAWXZFKSY-UHFFFAOYSA-N
MW488.51 g/mol
LogP-0.05
Rot. Bonds8

About N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide

N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide (PubChem CID 18562501) has the molecular formula C20H26F2N4O6S and a molecular weight of 488.51 g/mol. Its IUPAC name is N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide.

Molecular Properties

Compound NameN'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
PubChem CID18562501
Molecular FormulaC20H26F2N4O6S
Molecular Weight488.51 g/mol
Exact Mass488.15
IUPAC NameN'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
SMILESO=C(NCCCN1CCCC1=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C20H26F2N4O6S/c21-14-5-6-15(22)16(12-14)33(30,31)26-10-3-11-32-18(26)13-24-20(29)19(28)23-7-2-9-25-8-1-4-17(25)27/h5-6,12,18H,1-4,7-11,13H2,(H,23,28)(H,24,29)
InChIKeyQMLJPKAWXZFKSY-UHFFFAOYSA-N
XLogP-0.05
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-oxopyrrolidin-1-yl)propyl]oxamide?
The IUPAC name of N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide (CID 18562501) is N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide.
What is the SMILES notation for N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide?
The canonical SMILES for N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide is O=C(NCCCN1CCCC1=O)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-(2-oxopyrrolidin-1-yl)propyl]oxamide?
The InChIKey is QMLJPKAWXZFKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O6S/c21-14-5-6-15(22)16(12-14)33(30,31)26-10-3-11-32-18(26)13-24-20(29)19(28)23-7-2-9-25-8-1-4-17(25)27/h5-6,12,18H,1-4,7-11,13H2,(H,23,28)(H,24,29).
What are the key properties of N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide?
N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide has a molecular weight of 488.51 g/mol, XLogP of -0.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2-oxopyrrolidin-1-yl)propyl]oxamide is sourced from PubChem (CID 18562501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).