N-(3-imidazol-1-ylpropyl)-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

C22H31N5O5S — CID 12005868

IUPACN-(3-imidazol-1-ylpropyl)-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCn2ccnc2)c(C)c1
InChIInChI=1S/C22H31N5O5S/c1-16-12-17(2)20(18(3)13-16)33(30,31)27-9-5-11-32-19(27)14-25-22(29)21(28)24-6-4-8-26-10-7-23-15-26/h7,10,12-13,15,19H,4-6,8-9,11,14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyFXKCPWRNMAGRPR-UHFFFAOYSA-N
MW477.59 g/mol
LogP0.87
Rot. Bonds8

About N-(3-imidazol-1-ylpropyl)-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

N-(3-imidazol-1-ylpropyl)-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 12005868) has the molecular formula C22H31N5O5S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID12005868
Molecular FormulaC22H31N5O5S
Molecular Weight477.59 g/mol
Exact Mass477.20
IUPAC NameN-(3-imidazol-1-ylpropyl)-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCn2ccnc2)c(C)c1
InChIInChI=1S/C22H31N5O5S/c1-16-12-17(2)20(18(3)13-16)33(30,31)27-9-5-11-32-19(27)14-25-22(29)21(28)24-6-4-8-26-10-7-23-15-26/h7,10,12-13,15,19H,4-6,8-9,11,14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyFXKCPWRNMAGRPR-UHFFFAOYSA-N
XLogP0.87
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 50.87
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-(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
N-[3-(1H-imidazol-1-yl)propyl]-1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxamide
CID 6463123
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-((2,5-dimethylphenyl)sulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 12005798
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-(phenylsulfonyl)oxazolidin-2-yl)methyl)oxalamide
CID 16187817
N-(3-Imidazol-1-yl-propyl)-2-[methyl-(2,4,6-trimethyl-benzenesulfonyl)-amino]-acetamide
CID 6493528
2-[Ethyl-(toluene-4-sulfonyl)-amino]-N-(3-imidazol-1-yl-propyl)-acetamide
CID 6493535

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 12005868) is N-(3-imidazol-1-ylpropyl)-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is Cc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCn2ccnc2)c(C)c1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is FXKCPWRNMAGRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O5S/c1-16-12-17(2)20(18(3)13-16)33(30,31)27-9-5-11-32-19(27)14-25-22(29)21(28)24-6-4-8-26-10-7-23-15-26/h7,10,12-13,15,19H,4-6,8-9,11,14H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of N-(3-imidazol-1-ylpropyl)-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N-(3-imidazol-1-ylpropyl)-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 477.59 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 12005868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).