N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide

C21H29N5O5S — CID 12005798

IUPACN'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCn2ccnc2)c1
InChIInChI=1S/C21H29N5O5S/c1-16-5-6-17(2)18(13-16)32(29,30)26-10-4-12-31-19(26)14-24-21(28)20(27)23-7-3-9-25-11-8-22-15-25/h5-6,8,11,13,15,19H,3-4,7,9-10,12,14H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyNGUXJOOXRLGIRW-UHFFFAOYSA-N
MW463.56 g/mol
LogP0.56
Rot. Bonds8

About N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide

N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide (PubChem CID 12005798) has the molecular formula C21H29N5O5S and a molecular weight of 463.56 g/mol. Its IUPAC name is N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide.

Molecular Properties

Compound NameN'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide
PubChem CID12005798
Molecular FormulaC21H29N5O5S
Molecular Weight463.56 g/mol
Exact Mass463.19
IUPAC NameN'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCn2ccnc2)c1
InChIInChI=1S/C21H29N5O5S/c1-16-5-6-17(2)18(13-16)32(29,30)26-10-4-12-31-19(26)14-24-21(28)20(27)23-7-3-9-25-11-8-22-15-25/h5-6,8,11,13,15,19H,3-4,7,9-10,12,14H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyNGUXJOOXRLGIRW-UHFFFAOYSA-N
XLogP0.56
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 50.56
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'}

Analyze N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-imidazol-1-ylpropyl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 6493524
(E)-N-(3-imidazol-1-ylpropyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 5811052
(E)-N-(3-imidazol-1-ylpropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 6255073
N1-(3-(1H-imidazol-1-yl)propyl)-N2-((3-tosyl-1,3-oxazinan-2-yl)methyl)oxalamide
CID 12005797
N1-(3-(1H-imidazol-1-yl)propyl)-N2-((3-(phenylsulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 12005844
N1-(3-(1H-imidazol-1-yl)propyl)-N2-((3-((4-fluorophenyl)sulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 16194984
N1-(3-(1H-imidazol-1-yl)propyl)-N2-((3-(mesitylsulfonyl)oxazolidin-2-yl)methyl)oxalamide
CID 16195029
N1-(3-(1H-imidazol-1-yl)propyl)-N2-((3-(mesitylsulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 12005868
N1-(3-(1H-imidazol-1-yl)propyl)-N2-((3-((4-chlorophenyl)sulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 12005875
N1-(3-(1H-imidazol-1-yl)propyl)-N2-((3-((4-fluorophenyl)sulfonyl)oxazolidin-2-yl)methyl)oxalamide
CID 12006113
N1-(3-(1H-imidazol-1-yl)propyl)-N2-((3-(phenylsulfonyl)oxazolidin-2-yl)methyl)oxalamide
CID 16187817
N''-[[3-(2,5-difluorophenyl)sulfonyl-2-oxazolidinyl]methyl]-N-[3-(1-imidazolyl)propyl]oxamide
CID 16194613

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide?
The IUPAC name of N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide (CID 12005798) is N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide.
What is the SMILES notation for N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide?
The canonical SMILES for N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide is Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCn2ccnc2)c1.
What is the InChIKey of N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide?
The InChIKey is NGUXJOOXRLGIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5S/c1-16-5-6-17(2)18(13-16)32(29,30)26-10-4-12-31-19(26)14-24-21(28)20(27)23-7-3-9-25-11-8-22-15-25/h5-6,8,11,13,15,19H,3-4,7,9-10,12,14H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide?
N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide has a molecular weight of 463.56 g/mol, XLogP of 0.56, 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-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide is sourced from PubChem (CID 12005798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).