[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate

C25H21N5O3S — CID 23944281

About [1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate

[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate (PubChem CID 23944281) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is [1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
• PubChem CID: 23944281
• Molecular Formula: C25H21N5O3S
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.14
• IUPAC Name: [1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
• SMILES: CCC(OC(=O)c1ccc2nc(-c3cccnc3)[nH]c2c1)C(=O)Nc1nc2ccc(C)cc2s1
• InChI: InChI=1S/C25H21N5O3S/c1-3-20(23(31)30-25-29-18-8-6-14(2)11-21(18)34-25)33-24(32)15-7-9-17-19(12-15)28-22(27-17)16-5-4-10-26-13-16/h4-13,20H,3H2,1-2H3,(H,27,28)(H,29,30,31)
• InChIKey: DXSNOJCETRNUFM-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?

The IUPAC name of [1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate (CID 23944281) is [1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate.

What is the SMILES notation for [1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?

The canonical SMILES for [1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate is CCC(OC(=O)c1ccc2nc(-c3cccnc3)[nH]c2c1)C(=O)Nc1nc2ccc(C)cc2s1.

What is the InChIKey of [1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?

The InChIKey is DXSNOJCETRNUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-3-20(23(31)30-25-29-18-8-6-14(2)11-21(18)34-25)33-24(32)15-7-9-17-19(12-15)28-22(27-17)16-5-4-10-26-13-16/h4-13,20H,3H2,1-2H3,(H,27,28)(H,29,30,31).

What are the key properties of [1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?

[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate has a molecular weight of 471.54 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23944281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).