2-hydroxy-3-methyl-N-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]butanamide

C23H24N4O5S2 — CID 90057547

IUPAC2-hydroxy-3-methyl-N-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]butanamide
SMILESCC(C)C(O)C(=O)NCc1nnc(C(c2nc3ccc(-c4ccccc4)cc3s2)S(C)(=O)=O)o1
InChIInChI=1S/C23H24N4O5S2/c1-13(2)19(28)21(29)24-12-18-26-27-22(32-18)20(34(3,30)31)23-25-16-10-9-15(11-17(16)33-23)14-7-5-4-6-8-14/h4-11,13,19-20,28H,12H2,1-3H3,(H,24,29)
InChIKeyZLKLYGCUENPYTJ-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.11
Rot. Bonds8

About 2-hydroxy-3-methyl-N-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]butanamide

2-hydroxy-3-methyl-N-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]butanamide (PubChem CID 90057547) has the molecular formula C23H24N4O5S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-hydroxy-3-methyl-N-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]butanamide.

Molecular Properties

Compound Name2-hydroxy-3-methyl-N-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]butanamide
PubChem CID90057547
Molecular FormulaC23H24N4O5S2
Molecular Weight500.60 g/mol
Exact Mass500.12
IUPAC Name2-hydroxy-3-methyl-N-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]butanamide
SMILESCC(C)C(O)C(=O)NCc1nnc(C(c2nc3ccc(-c4ccccc4)cc3s2)S(C)(=O)=O)o1
InChIInChI=1S/C23H24N4O5S2/c1-13(2)19(28)21(29)24-12-18-26-27-22(32-18)20(34(3,30)31)23-25-16-10-9-15(11-17(16)33-23)14-7-5-4-6-8-14/h4-11,13,19-20,28H,12H2,1-3H3,(H,24,29)
InChIKeyZLKLYGCUENPYTJ-UHFFFAOYSA-N
XLogP3.11
TPSA135.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-hydroxy-3-methyl-N-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]butanamide 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

2-[[6-(4-butanoylphenyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
CID 147563095
N-[[5-[methylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methyl]methanesulfonamide
CID 90056807
2-[nitroso-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
CID 123541479
3-[2-[methylsulfonyl-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzothiazol-6-yl]-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 90056913
2-[cyclohexylmethylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
CID 90079019
2-[[6-[3-(azetidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole
CID 90056746
2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
CID 90057735
2-[[6-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole
CID 122658084
N-(1-methylcyclopropyl)-3-[2-[[5-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-methylsulfonylmethyl]-1,3-benzothiazol-6-yl]benzamide
CID 90056908
2-[(3-bromophenyl)methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
CID 90057545
2-[[6-(2-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
CID 90056742
2-[benzylsulfonyl-[6-(4-chlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
CID 90056699

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methyl-N-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]butanamide?
The IUPAC name of 2-hydroxy-3-methyl-N-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]butanamide (CID 90057547) is 2-hydroxy-3-methyl-N-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]butanamide.
What is the SMILES notation for 2-hydroxy-3-methyl-N-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]butanamide?
The canonical SMILES for 2-hydroxy-3-methyl-N-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]butanamide is CC(C)C(O)C(=O)NCc1nnc(C(c2nc3ccc(-c4ccccc4)cc3s2)S(C)(=O)=O)o1.
What is the InChIKey of 2-hydroxy-3-methyl-N-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]butanamide?
The InChIKey is ZLKLYGCUENPYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S2/c1-13(2)19(28)21(29)24-12-18-26-27-22(32-18)20(34(3,30)31)23-25-16-10-9-15(11-17(16)33-23)14-7-5-4-6-8-14/h4-11,13,19-20,28H,12H2,1-3H3,(H,24,29).
What are the key properties of 2-hydroxy-3-methyl-N-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]butanamide?
2-hydroxy-3-methyl-N-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]butanamide has a molecular weight of 500.60 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methyl-N-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]butanamide is sourced from PubChem (CID 90057547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).