3-(1,3-benzothiazol-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C28H34FN5O2S — CID 91970801

About 3-(1,3-benzothiazol-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

3-(1,3-benzothiazol-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970801) has the molecular formula C28H34FN5O2S and a molecular weight of 523.68 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
• PubChem CID: 91970801
• Molecular Formula: C28H34FN5O2S
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.24
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
• SMILES: COc1cccc(F)c1CN1CCC[C@@H](NC(=O)C2CCC3NNC(c4nc5ccccc5s4)C3C2)C1
• InChI: InChI=1S/C28H34FN5O2S/c1-36-24-9-4-7-21(29)20(24)16-34-13-5-6-18(15-34)30-27(35)17-11-12-22-19(14-17)26(33-32-22)28-31-23-8-2-3-10-25(23)37-28/h2-4,7-10,17-19,22,26,32-33H,5-6,11-16H2,1H3,(H,30,35)/t17?,18-,19?,22?,26?/m1/s1
• InChIKey: LMEWWVRKHJERLZ-XHENFTEQSA-N
• XLogP: 4.16
• TPSA: 78.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970801) is 3-(1,3-benzothiazol-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1CCC[C@@H](NC(=O)C2CCC3NNC(c4nc5ccccc5s4)C3C2)C1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?

The InChIKey is LMEWWVRKHJERLZ-XHENFTEQSA-N. The full InChI is InChI=1S/C28H34FN5O2S/c1-36-24-9-4-7-21(29)20(24)16-34-13-5-6-18(15-34)30-27(35)17-11-12-22-19(14-17)26(33-32-22)28-31-23-8-2-3-10-25(23)37-28/h2-4,7-10,17-19,22,26,32-33H,5-6,11-16H2,1H3,(H,30,35)/t17?,18-,19?,22?,26?/m1/s1.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?

3-(1,3-benzothiazol-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 523.68 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).