6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole

C30H28FN7OS — CID 56969441

IUPAC6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole
SMILESCOc1cccc(F)c1CN1CCC[C@@H](c2cn(-c3ccc4[nH]nc(-c5ccc6nc(C)sc6c5)c4c3)nn2)C1
InChIInChI=1S/C30H28FN7OS/c1-18-32-26-10-8-19(13-29(26)40-18)30-22-14-21(9-11-25(22)33-35-30)38-17-27(34-36-38)20-5-4-12-37(15-20)16-23-24(31)6-3-7-28(23)39-2/h3,6-11,13-14,17,20H,4-5,12,15-16H2,1-2H3,(H,33,35)/t20-/m1/s1
InChIKeySAVGRMZEXMHBFL-HXUWFJFHSA-N
MW553.67 g/mol
LogP6.26
Rot. Bonds6

About 6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole

6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole (PubChem CID 56969441) has the molecular formula C30H28FN7OS and a molecular weight of 553.67 g/mol. Its IUPAC name is 6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole
PubChem CID56969441
Molecular FormulaC30H28FN7OS
Molecular Weight553.67 g/mol
Exact Mass553.21
IUPAC Name6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole
SMILESCOc1cccc(F)c1CN1CCC[C@@H](c2cn(-c3ccc4[nH]nc(-c5ccc6nc(C)sc6c5)c4c3)nn2)C1
InChIInChI=1S/C30H28FN7OS/c1-18-32-26-10-8-19(13-29(26)40-18)30-22-14-21(9-11-25(22)33-35-30)38-17-27(34-36-38)20-5-4-12-37(15-20)16-23-24(31)6-3-7-28(23)39-2/h3,6-11,13-14,17,20H,4-5,12,15-16H2,1-2H3,(H,33,35)/t20-/m1/s1
InChIKeySAVGRMZEXMHBFL-HXUWFJFHSA-N
XLogP6.26
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole?
The IUPAC name of 6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole (CID 56969441) is 6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole?
The canonical SMILES for 6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole is COc1cccc(F)c1CN1CCC[C@@H](c2cn(-c3ccc4[nH]nc(-c5ccc6nc(C)sc6c5)c4c3)nn2)C1.
What is the InChIKey of 6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole?
The InChIKey is SAVGRMZEXMHBFL-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H28FN7OS/c1-18-32-26-10-8-19(13-29(26)40-18)30-22-14-21(9-11-25(22)33-35-30)38-17-27(34-36-38)20-5-4-12-37(15-20)16-23-24(31)6-3-7-28(23)39-2/h3,6-11,13-14,17,20H,4-5,12,15-16H2,1-2H3,(H,33,35)/t20-/m1/s1.
What are the key properties of 6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole?
6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole has a molecular weight of 553.67 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 56969441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).