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

C27H26N6O6S2 — CID 90056908

About 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

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 (PubChem CID 90056908) has the molecular formula C27H26N6O6S2 and a molecular weight of 594.68 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 90056908
• Molecular Formula: C27H26N6O6S2
• Molecular Weight: 594.68 g/mol
• Exact Mass: 594.14
• IUPAC Name: 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
• SMILES: CC1(NC(=O)c2cccc(-c3ccc4nc(C(c5nnc(CC6(C)NC(=O)NC6=O)o5)S(C)(=O)=O)sc4c3)c2)CC1
• InChI: InChI=1S/C27H26N6O6S2/c1-26(9-10-26)30-21(34)16-6-4-5-14(11-16)15-7-8-17-18(12-15)40-23(28-17)20(41(3,37)38)22-33-32-19(39-22)13-27(2)24(35)29-25(36)31-27/h4-8,11-12,20H,9-10,13H2,1-3H3,(H,30,34)(H2,29,31,35,36)
• InChIKey: GADMVVOBIONVMF-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 173.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.68
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(NC(=O)c2cccc(-c3ccc4nc(C(c5nnc(CC6(C)NC(=O)NC6=O)o5)S(C)(=O)=O)sc4c3)c2)CC1.

What is the InChIKey of 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?

The InChIKey is GADMVVOBIONVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O6S2/c1-26(9-10-26)30-21(34)16-6-4-5-14(11-16)15-7-8-17-18(12-15)40-23(28-17)20(41(3,37)38)22-33-32-19(39-22)13-27(2)24(35)29-25(36)31-27/h4-8,11-12,20H,9-10,13H2,1-3H3,(H,30,34)(H2,29,31,35,36).

What are the key properties of 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?

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 has a molecular weight of 594.68 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 90056908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).