N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide

C19H24ClN5O5S — CID 40785491

IUPACN'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide
SMILESO=C(NCCCn1ccnc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN5O5S/c20-15-3-5-16(6-4-15)31(28,29)25-10-2-12-30-17(25)13-23-19(27)18(26)22-7-1-9-24-11-8-21-14-24/h3-6,8,11,14,17H,1-2,7,9-10,12-13H2,(H,22,26)(H,23,27)/t17-/m1/s1
InChIKeyKPBUQHRAMUNKBA-QGZVFWFLSA-N
MW469.95 g/mol
LogP0.60
Rot. Bonds8

About N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide

N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide (PubChem CID 40785491) has the molecular formula C19H24ClN5O5S and a molecular weight of 469.95 g/mol. Its IUPAC name is N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide.

Molecular Properties

Compound NameN'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide
PubChem CID40785491
Molecular FormulaC19H24ClN5O5S
Molecular Weight469.95 g/mol
Exact Mass469.12
IUPAC NameN'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide
SMILESO=C(NCCCn1ccnc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN5O5S/c20-15-3-5-16(6-4-15)31(28,29)25-10-2-12-30-17(25)13-23-19(27)18(26)22-7-1-9-24-11-8-21-14-24/h3-6,8,11,14,17H,1-2,7,9-10,12-13H2,(H,22,26)(H,23,27)/t17-/m1/s1
InChIKeyKPBUQHRAMUNKBA-QGZVFWFLSA-N
XLogP0.60
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 50.60
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'-[[(2R)-3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide
CID 41092684
N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 18561381
N-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 7206991
N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 41130072
N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide
CID 18562588
N'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562508
N-[2-(4-chlorophenyl)ethyl]-N'-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130121
N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 18561520
N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 3467637
N'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18561582
N-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562438
N'-[(4-chlorophenyl)methyl]-N-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140325

Frequently Asked Questions

What is the IUPAC name of N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide?
The IUPAC name of N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide (CID 40785491) is N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide.
What is the SMILES notation for N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide?
The canonical SMILES for N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide is O=C(NCCCn1ccnc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide?
The InChIKey is KPBUQHRAMUNKBA-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H24ClN5O5S/c20-15-3-5-16(6-4-15)31(28,29)25-10-2-12-30-17(25)13-23-19(27)18(26)22-7-1-9-24-11-8-21-14-24/h3-6,8,11,14,17H,1-2,7,9-10,12-13H2,(H,22,26)(H,23,27)/t17-/m1/s1.
What are the key properties of N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide?
N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide has a molecular weight of 469.95 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide is sourced from PubChem (CID 40785491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).