N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide

C24H28N4O4S2 — CID 100739120

About N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide

N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100739120) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100739120
• Molecular Formula: C24H28N4O4S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.16
• IUPAC Name: N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
• SMILES: CCCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccc(C(C)(C)C)cc4)no3)ccc21
• InChI: InChI=1S/C24H28N4O4S2/c1-6-13-28-19-12-11-18(14-20(19)33-23(28)29)34(30,31)27(5)15-21-25-22(26-32-21)16-7-9-17(10-8-16)24(2,3)4/h7-12,14H,6,13,15H2,1-5H3
• InChIKey: WDYKCRPQKKBQDG-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 98.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (CID 100739120) is N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is CCCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccc(C(C)(C)C)cc4)no3)ccc21.

What is the InChIKey of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?

The InChIKey is WDYKCRPQKKBQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-6-13-28-19-12-11-18(14-20(19)33-23(28)29)34(30,31)27(5)15-21-25-22(26-32-21)16-7-9-17(10-8-16)24(2,3)4/h7-12,14H,6,13,15H2,1-5H3.

What are the key properties of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?

N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 500.65 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100739120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).