3-(1,3-benzothiazol-6-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1H-indazole-5-carboxamide

C29H28FN5O2S — CID 123198073

About 3-(1,3-benzothiazol-6-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1H-indazole-5-carboxamide

3-(1,3-benzothiazol-6-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1H-indazole-5-carboxamide (PubChem CID 123198073) has the molecular formula C29H28FN5O2S and a molecular weight of 529.64 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-6-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1H-indazole-5-carboxamide
• PubChem CID: 123198073
• Molecular Formula: C29H28FN5O2S
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.19
• IUPAC Name: 3-(1,3-benzothiazol-6-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1H-indazole-5-carboxamide
• SMILES: COc1cccc(F)c1CN1CC(C)CC(NC(=O)c2ccc3[nH]nc(-c4ccc5ncsc5c4)c3c2)C1
• InChI: InChI=1S/C29H28FN5O2S/c1-17-10-20(14-35(13-17)15-22-23(30)4-3-5-26(22)37-2)32-29(36)19-7-8-24-21(11-19)28(34-33-24)18-6-9-25-27(12-18)38-16-31-25/h3-9,11-12,16-17,20H,10,13-15H2,1-2H3,(H,32,36)(H,33,34)
• InChIKey: KGEDOMHYTIWKTE-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1H-indazole-5-carboxamide?

The IUPAC name of 3-(1,3-benzothiazol-6-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1H-indazole-5-carboxamide (CID 123198073) is 3-(1,3-benzothiazol-6-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1H-indazole-5-carboxamide.

What is the SMILES notation for 3-(1,3-benzothiazol-6-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1H-indazole-5-carboxamide?

The canonical SMILES for 3-(1,3-benzothiazol-6-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1CC(C)CC(NC(=O)c2ccc3[nH]nc(-c4ccc5ncsc5c4)c3c2)C1.

What is the InChIKey of 3-(1,3-benzothiazol-6-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1H-indazole-5-carboxamide?

The InChIKey is KGEDOMHYTIWKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O2S/c1-17-10-20(14-35(13-17)15-22-23(30)4-3-5-26(22)37-2)32-29(36)19-7-8-24-21(11-19)28(34-33-24)18-6-9-25-27(12-18)38-16-31-25/h3-9,11-12,16-17,20H,10,13-15H2,1-2H3,(H,32,36)(H,33,34).

What are the key properties of 3-(1,3-benzothiazol-6-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1H-indazole-5-carboxamide?

3-(1,3-benzothiazol-6-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1H-indazole-5-carboxamide has a molecular weight of 529.64 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-6-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 123198073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).