N-[4-[[(6R)-6-ethyl-2-formyl-5-(4-methylsulfonylphenyl)-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide

C24H24N4O5S2 — CID 174461975

IUPACN-[4-[[(6R)-6-ethyl-2-formyl-5-(4-methylsulfonylphenyl)-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide
SMILESCC[C@H]1SC(C=O)N(Cc2ccc(NC(=O)c3cnco3)cc2)N=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H24N4O5S2/c1-3-21-23(17-6-10-19(11-7-17)35(2,31)32)27-28(22(14-29)34-21)13-16-4-8-18(9-5-16)26-24(30)20-12-25-15-33-20/h4-12,14-15,21-22H,3,13H2,1-2H3,(H,26,30)/t21-,22?/m1/s1
InChIKeyAHKFWNOOZXNCQD-ZMFCMNQTSA-N
MW512.61 g/mol
LogP3.59
Rot. Bonds8

About N-[4-[[(6R)-6-ethyl-2-formyl-5-(4-methylsulfonylphenyl)-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide

N-[4-[[(6R)-6-ethyl-2-formyl-5-(4-methylsulfonylphenyl)-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide (PubChem CID 174461975) has the molecular formula C24H24N4O5S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[4-[[(6R)-6-ethyl-2-formyl-5-(4-methylsulfonylphenyl)-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[(6R)-6-ethyl-2-formyl-5-(4-methylsulfonylphenyl)-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide
PubChem CID174461975
Molecular FormulaC24H24N4O5S2
Molecular Weight512.61 g/mol
Exact Mass512.12
IUPAC NameN-[4-[[(6R)-6-ethyl-2-formyl-5-(4-methylsulfonylphenyl)-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide
SMILESCC[C@H]1SC(C=O)N(Cc2ccc(NC(=O)c3cnco3)cc2)N=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H24N4O5S2/c1-3-21-23(17-6-10-19(11-7-17)35(2,31)32)27-28(22(14-29)34-21)13-16-4-8-18(9-5-16)26-24(30)20-12-25-15-33-20/h4-12,14-15,21-22H,3,13H2,1-2H3,(H,26,30)/t21-,22?/m1/s1
InChIKeyAHKFWNOOZXNCQD-ZMFCMNQTSA-N
XLogP3.59
TPSA121.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[4-[[(6R)-6-ethyl-2-formyl-5-(4-methylsulfonylphenyl)-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide with MolForge

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Related Compounds

N-[4-[[(5R)-5-ethyl-3-formyl-6-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide
CID 174461777
N-[4-[[(6R)-6-ethyl-2-formyl-5-(3-hydroxy-4-methoxyphenyl)-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide
CID 175242467
[4-[3-[(4-aminophenyl)methyl]-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfinate
CID 174418560
N-[4-[[(6R)-5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide
CID 174461928
N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide
CID 54056480
N-[4-[[4-ethyl-3-(4-methylsulfonylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]thiophene-2-carboxamide
CID 54572314
N-[4-[[3-(4-ethoxy-3-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide
CID 54191312
N-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide
CID 54345414
N-(4-cyanophenyl)-1,3-oxazole-5-carboxamide
CID 110864881
N-[4-[[4-ethyl-3-(4-fluoro-2,3-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide
CID 142234379
N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,3-oxazole-5-carboxamide
CID 122482945
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-N-(4-methylsulfonylphenyl)pyrazole-4-carboxamide
CID 25478247

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(6R)-6-ethyl-2-formyl-5-(4-methylsulfonylphenyl)-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[4-[[(6R)-6-ethyl-2-formyl-5-(4-methylsulfonylphenyl)-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide (CID 174461975) is N-[4-[[(6R)-6-ethyl-2-formyl-5-(4-methylsulfonylphenyl)-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-[[(6R)-6-ethyl-2-formyl-5-(4-methylsulfonylphenyl)-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[4-[[(6R)-6-ethyl-2-formyl-5-(4-methylsulfonylphenyl)-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide is CC[C@H]1SC(C=O)N(Cc2ccc(NC(=O)c3cnco3)cc2)N=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[[(6R)-6-ethyl-2-formyl-5-(4-methylsulfonylphenyl)-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide?
The InChIKey is AHKFWNOOZXNCQD-ZMFCMNQTSA-N. The full InChI is InChI=1S/C24H24N4O5S2/c1-3-21-23(17-6-10-19(11-7-17)35(2,31)32)27-28(22(14-29)34-21)13-16-4-8-18(9-5-16)26-24(30)20-12-25-15-33-20/h4-12,14-15,21-22H,3,13H2,1-2H3,(H,26,30)/t21-,22?/m1/s1.
What are the key properties of N-[4-[[(6R)-6-ethyl-2-formyl-5-(4-methylsulfonylphenyl)-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide?
N-[4-[[(6R)-6-ethyl-2-formyl-5-(4-methylsulfonylphenyl)-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(6R)-6-ethyl-2-formyl-5-(4-methylsulfonylphenyl)-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 174461975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).