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

C28H26FN5O2S — CID 70653001

IUPAC3-(1,3-benzothiazol-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4nc5ccccc5s4)c3c2)C1
InChIInChI=1S/C28H26FN5O2S/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/h2-4,7-12,14,18H,5-6,13,15-16H2,1H3,(H,30,35)(H,32,33)/t18-/m1/s1
InChIKeyJANKEFFANZEYJE-GOSISDBHSA-N
MW515.61 g/mol
LogP5.38
Rot. Bonds6

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

3-(1,3-benzothiazol-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide (PubChem CID 70653001) has the molecular formula C28H26FN5O2S and a molecular weight of 515.61 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide
PubChem CID70653001
Molecular FormulaC28H26FN5O2S
Molecular Weight515.61 g/mol
Exact Mass515.18
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4nc5ccccc5s4)c3c2)C1
InChIInChI=1S/C28H26FN5O2S/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/h2-4,7-12,14,18H,5-6,13,15-16H2,1H3,(H,30,35)(H,32,33)/t18-/m1/s1
InChIKeyJANKEFFANZEYJE-GOSISDBHSA-N
XLogP5.38
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-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]-1H-indazole-5-carboxamide (CID 70653001) is 3-(1,3-benzothiazol-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-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]-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]-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-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]-1H-indazole-5-carboxamide?
The InChIKey is JANKEFFANZEYJE-GOSISDBHSA-N. The full InChI is InChI=1S/C28H26FN5O2S/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/h2-4,7-12,14,18H,5-6,13,15-16H2,1H3,(H,30,35)(H,32,33)/t18-/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]-1H-indazole-5-carboxamide?
3-(1,3-benzothiazol-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide has a molecular weight of 515.61 g/mol, XLogP of 5.38, 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-2-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 70653001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).