2-(cyclopropylamino)-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine

C42H42F2N14O3S2 — CID 159468710

About 2-(cyclopropylamino)-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine

2-(cyclopropylamino)-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine (PubChem CID 159468710) has the molecular formula C42H42F2N14O3S2 and a molecular weight of 893.02 g/mol. Its IUPAC name is 2-(cyclopropylamino)-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 2-(cyclopropylamino)-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
• PubChem CID: 159468710
• Molecular Formula: C42H42F2N14O3S2
• Molecular Weight: 893.02 g/mol
• Exact Mass: 892.30
• IUPAC Name: 2-(cyclopropylamino)-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
• SMILES: CC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3sc(NC4CC4)nc3cc2F)n1.O=C(O)c1cc2sc(NC3CC3)nc2cc1F
• InChI: InChI=1S/C21H20FN7OS.C11H9FN2O2S.C10H13N5/c1-11(2)29-10-23-28-19(29)15-4-3-5-18(25-15)27-20(30)13-8-17-16(9-14(13)22)26-21(31-17)24-12-6-7-12;12-7-4-8-9(3-6(7)10(15)16)17-11(14-8)13-5-1-2-5;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h3-5,8-12H,6-7H2,1-2H3,(H,24,26)(H,25,27,30);3-5H,1-2H2,(H,13,14)(H,15,16);3-7H,1-2H3,(H2,11,13)
• InChIKey: LVNDECGJNQGOEB-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 229.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.02
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?

The IUPAC name of 2-(cyclopropylamino)-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine (CID 159468710) is 2-(cyclopropylamino)-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine.

What is the SMILES notation for 2-(cyclopropylamino)-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?

The canonical SMILES for 2-(cyclopropylamino)-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine is CC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3sc(NC4CC4)nc3cc2F)n1.O=C(O)c1cc2sc(NC3CC3)nc2cc1F.

What is the InChIKey of 2-(cyclopropylamino)-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?

The InChIKey is LVNDECGJNQGOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7OS.C11H9FN2O2S.C10H13N5/c1-11(2)29-10-23-28-19(29)15-4-3-5-18(25-15)27-20(30)13-8-17-16(9-14(13)22)26-21(31-17)24-12-6-7-12;12-7-4-8-9(3-6(7)10(15)16)17-11(14-8)13-5-1-2-5;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h3-5,8-12H,6-7H2,1-2H3,(H,24,26)(H,25,27,30);3-5H,1-2H2,(H,13,14)(H,15,16);3-7H,1-2H3,(H2,11,13).

What are the key properties of 2-(cyclopropylamino)-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?

2-(cyclopropylamino)-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine has a molecular weight of 893.02 g/mol, XLogP of 8.71, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylamino)-5-fluoro-1,3-benzothiazole-6-carboxylic acid;2-(cyclopropylamino)-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 159468710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).