2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide

C23H23N7OS — CID 138507474

About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide

2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 138507474) has the molecular formula C23H23N7OS and a molecular weight of 445.55 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 138507474
• Molecular Formula: C23H23N7OS
• Molecular Weight: 445.55 g/mol
• Exact Mass: 445.17
• IUPAC Name: 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
• SMILES: CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3nc(N4CC5CC5C4)sc3c2)n1
• InChI: InChI=1S/C23H23N7OS/c1-13(2)30-12-24-28-21(30)18-4-3-5-20(25-18)27-22(31)14-6-7-17-19(9-14)32-23(26-17)29-10-15-8-16(15)11-29/h3-7,9,12-13,15-16H,8,10-11H2,1-2H3,(H,25,27,31)
• InChIKey: WRTPWAVZHRURBY-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.55
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (CID 138507474) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3nc(N4CC5CC5C4)sc3c2)n1.

What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?

The InChIKey is WRTPWAVZHRURBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7OS/c1-13(2)30-12-24-28-21(30)18-4-3-5-20(25-18)27-22(31)14-6-7-17-19(9-14)32-23(26-17)29-10-15-8-16(15)11-29/h3-7,9,12-13,15-16H,8,10-11H2,1-2H3,(H,25,27,31).

What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?

2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 138507474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).