2-(4-cyclopropylpiperazin-1-yl)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide

C25H27FN8OS — CID 138507399

About 2-(4-cyclopropylpiperazin-1-yl)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide

2-(4-cyclopropylpiperazin-1-yl)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 138507399) has the molecular formula C25H27FN8OS and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-(4-cyclopropylpiperazin-1-yl)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-(4-cyclopropylpiperazin-1-yl)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 138507399
• Molecular Formula: C25H27FN8OS
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.20
• IUPAC Name: 2-(4-cyclopropylpiperazin-1-yl)-5-fluoro-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)c2cc3sc(N4CCN(C5CC5)CC4)nc3cc2F)n1
• InChI: InChI=1S/C25H27FN8OS/c1-15(2)34-14-27-31-23(34)19-4-3-5-22(28-19)30-24(35)17-12-21-20(13-18(17)26)29-25(36-21)33-10-8-32(9-11-33)16-6-7-16/h3-5,12-16H,6-11H2,1-2H3,(H,28,30,35)
• InChIKey: IBWMGTKTTIMHAK-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylpiperazin-1-yl)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of 2-(4-cyclopropylpiperazin-1-yl)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (CID 138507399) is 2-(4-cyclopropylpiperazin-1-yl)-5-fluoro-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-(4-cyclopropylpiperazin-1-yl)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for 2-(4-cyclopropylpiperazin-1-yl)-5-fluoro-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)c2cc3sc(N4CCN(C5CC5)CC4)nc3cc2F)n1.

What is the InChIKey of 2-(4-cyclopropylpiperazin-1-yl)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?

The InChIKey is IBWMGTKTTIMHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8OS/c1-15(2)34-14-27-31-23(34)19-4-3-5-22(28-19)30-24(35)17-12-21-20(13-18(17)26)29-25(36-21)33-10-8-32(9-11-33)16-6-7-16/h3-5,12-16H,6-11H2,1-2H3,(H,28,30,35).

What are the key properties of 2-(4-cyclopropylpiperazin-1-yl)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?

2-(4-cyclopropylpiperazin-1-yl)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropylpiperazin-1-yl)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 138507399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).