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

C19H25N5O5S — CID 12005844

IUPACN'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide
SMILESO=C(NCCCn1ccnc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H25N5O5S/c25-18(21-8-4-10-23-12-9-20-15-23)19(26)22-14-17-24(11-5-13-29-17)30(27,28)16-6-2-1-3-7-16/h1-3,6-7,9,12,15,17H,4-5,8,10-11,13-14H2,(H,21,25)(H,22,26)
InChIKeyLHISWDYZGPOHRB-UHFFFAOYSA-N
MW435.51 g/mol
LogP-0.06
Rot. Bonds8

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

N'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide (PubChem CID 12005844) has the molecular formula C19H25N5O5S and a molecular weight of 435.51 g/mol. Its IUPAC name is N'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide.

Molecular Properties

Compound NameN'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide
PubChem CID12005844
Molecular FormulaC19H25N5O5S
Molecular Weight435.51 g/mol
Exact Mass435.16
IUPAC NameN'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide
SMILESO=C(NCCCn1ccnc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H25N5O5S/c25-18(21-8-4-10-23-12-9-20-15-23)19(26)22-14-17-24(11-5-13-29-17)30(27,28)16-6-2-1-3-7-16/h1-3,6-7,9,12,15,17H,4-5,8,10-11,13-14H2,(H,21,25)(H,22,26)
InChIKeyLHISWDYZGPOHRB-UHFFFAOYSA-N
XLogP-0.06
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 5-0.06
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
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-((4-chlorophenyl)sulfonyl)oxazolidin-2-yl)methyl)oxalamide
CID 12006021
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
1-(4-fluorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
CID 6463963
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

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide?
The IUPAC name of N'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide (CID 12005844) is N'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide.
What is the SMILES notation for N'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide?
The canonical SMILES for N'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide is O=C(NCCCn1ccnc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of N'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide?
The InChIKey is LHISWDYZGPOHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O5S/c25-18(21-8-4-10-23-12-9-20-15-23)19(26)22-14-17-24(11-5-13-29-17)30(27,28)16-6-2-1-3-7-16/h1-3,6-7,9,12,15,17H,4-5,8,10-11,13-14H2,(H,21,25)(H,22,26).
What are the key properties of N'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide?
N'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide has a molecular weight of 435.51 g/mol, XLogP of -0.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide is sourced from PubChem (CID 12005844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).