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

C20H29FN4O6S — CID 30484551

IUPACN'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide
SMILESO=C(NCCCN1CCOCC1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H29FN4O6S/c21-16-3-5-17(6-4-16)32(28,29)25-9-2-12-31-18(25)15-23-20(27)19(26)22-7-1-8-24-10-13-30-14-11-24/h3-6,18H,1-2,7-15H2,(H,22,26)(H,23,27)/t18-/m0/s1
InChIKeyQGASQEOLUMKAIH-SFHVURJKSA-N
MW472.54 g/mol
LogP-0.48
Rot. Bonds8

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

N'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide (PubChem CID 30484551) has the molecular formula C20H29FN4O6S and a molecular weight of 472.54 g/mol. Its IUPAC name is N'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide.

Molecular Properties

Compound NameN'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide
PubChem CID30484551
Molecular FormulaC20H29FN4O6S
Molecular Weight472.54 g/mol
Exact Mass472.18
IUPAC NameN'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide
SMILESO=C(NCCCN1CCOCC1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H29FN4O6S/c21-16-3-5-17(6-4-16)32(28,29)25-9-2-12-31-18(25)15-23-20(27)19(26)22-7-1-8-24-10-13-30-14-11-24/h3-6,18H,1-2,7-15H2,(H,22,26)(H,23,27)/t18-/m0/s1
InChIKeyQGASQEOLUMKAIH-SFHVURJKSA-N
XLogP-0.48
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 5-0.48
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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Related Compounds

N'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 30469598
N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 16807602
N'-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 30484616
N'-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 30469604
N-(3-morpholin-4-ylpropyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 30484625
N'-cyclopropyl-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 7032440
N'-cyclopentyl-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18561570
N'-[[(2S)-3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 41130441
N'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18561582
N'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 41130214
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 16807567
N-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 7206991

Frequently Asked Questions

What is the IUPAC name of N'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide?
The IUPAC name of N'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide (CID 30484551) is N'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide.
What is the SMILES notation for N'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide?
The canonical SMILES for N'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide is O=C(NCCCN1CCOCC1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide?
The InChIKey is QGASQEOLUMKAIH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29FN4O6S/c21-16-3-5-17(6-4-16)32(28,29)25-9-2-12-31-18(25)15-23-20(27)19(26)22-7-1-8-24-10-13-30-14-11-24/h3-6,18H,1-2,7-15H2,(H,22,26)(H,23,27)/t18-/m0/s1.
What are the key properties of N'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide?
N'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide has a molecular weight of 472.54 g/mol, XLogP of -0.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide is sourced from PubChem (CID 30484551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).