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

C22H34N4O7S — CID 30484616

IUPACN'-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCN2CCOCC2)cc1C
InChIInChI=1S/C22H34N4O7S/c1-17-15-18(5-6-19(17)31-2)34(29,30)26-9-4-12-33-20(26)16-24-22(28)21(27)23-7-3-8-25-10-13-32-14-11-25/h5-6,15,20H,3-4,7-14,16H2,1-2H3,(H,23,27)(H,24,28)/t20-/m0/s1
InChIKeyDUVWMJMFECMLSO-FQEVSTJZSA-N
MW498.60 g/mol
LogP-0.30
Rot. Bonds9

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

N'-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide (PubChem CID 30484616) has the molecular formula C22H34N4O7S and a molecular weight of 498.60 g/mol. Its IUPAC name is N'-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide.

Molecular Properties

Compound NameN'-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide
PubChem CID30484616
Molecular FormulaC22H34N4O7S
Molecular Weight498.60 g/mol
Exact Mass498.21
IUPAC NameN'-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCN2CCOCC2)cc1C
InChIInChI=1S/C22H34N4O7S/c1-17-15-18(5-6-19(17)31-2)34(29,30)26-9-4-12-33-20(26)16-24-22(28)21(27)23-7-3-8-25-10-13-32-14-11-25/h5-6,15,20H,3-4,7-14,16H2,1-2H3,(H,23,27)(H,24,28)/t20-/m0/s1
InChIKeyDUVWMJMFECMLSO-FQEVSTJZSA-N
XLogP-0.30
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 16807567
N-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide
CID 7032451
N-[3-(dimethylamino)propyl]-N'-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140322
N-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130680
N'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 30484551
N-[2-(furan-2-yl)ethyl]-N'-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130970
N-[2-(diethylamino)ethyl]-N'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 16807575
N'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
CID 16825565
N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 41130674
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide
CID 16825643
N'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 30469598
N-(3-morpholin-4-ylpropyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 30484625

Frequently Asked Questions

What is the IUPAC name of N'-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide?
The IUPAC name of N'-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide (CID 30484616) is N'-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide.
What is the SMILES notation for N'-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide?
The canonical SMILES for N'-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide is COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCN2CCOCC2)cc1C.
What is the InChIKey of N'-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide?
The InChIKey is DUVWMJMFECMLSO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H34N4O7S/c1-17-15-18(5-6-19(17)31-2)34(29,30)26-9-4-12-33-20(26)16-24-22(28)21(27)23-7-3-8-25-10-13-32-14-11-25/h5-6,15,20H,3-4,7-14,16H2,1-2H3,(H,23,27)(H,24,28)/t20-/m0/s1.
What are the key properties of N'-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide?
N'-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide has a molecular weight of 498.60 g/mol, XLogP of -0.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide is sourced from PubChem (CID 30484616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).