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Tert-butyl 4-[7-fluoro-5-(2-methyl-1,3-benzothiazol-6-yl)indazol-2-yl]piperidine-1-carboxylate

C25H27FN4O2S — CID 168902454

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-[7-fluoro-5-(2-methyl-1,3-benzothiazol-6-yl)indazol-2-yl]piperidine-1-carboxylate
SMILESCc1nc2ccc(-c3cc(F)c4nn(C5CCN(C(=O)OC(C)(C)C)CC5)cc4c3)cc2s1
InChIInChI=1S/C25H27FN4O2S/c1-15-27-21-6-5-16(13-22(21)33-15)17-11-18-14-30(28-23(18)20(26)12-17)19-7-9-29(10-8-19)24(31)32-25(2,3)4/h5-6,11-14,19H,7-10H2,1-4H3
InChIKeyCWAFSYUXHSHHQN-UHFFFAOYSA-N
MW466.58 g/mol
LogP6.33
Rot. Bonds2

About Tert-butyl 4-[7-fluoro-5-(2-methyl-1,3-benzothiazol-6-yl)indazol-2-yl]piperidine-1-carboxylate

Tert-butyl 4-[7-fluoro-5-(2-methyl-1,3-benzothiazol-6-yl)indazol-2-yl]piperidine-1-carboxylate (PubChem CID 168902454) has the molecular formula C25H27FN4O2S and a molecular weight of 466.58 g/mol. Its IUPAC name is tert-butyl 4-[7-fluoro-5-(2-methyl-1,3-benzothiazol-6-yl)indazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-[7-fluoro-5-(2-methyl-1,3-benzothiazol-6-yl)indazol-2-yl]piperidine-1-carboxylate
PubChem CID168902454
Molecular FormulaC25H27FN4O2S
Molecular Weight466.58 g/mol
Exact Mass466.18
IUPAC Nametert-butyl 4-[7-fluoro-5-(2-methyl-1,3-benzothiazol-6-yl)indazol-2-yl]piperidine-1-carboxylate
SMILESCc1nc2ccc(-c3cc(F)c4nn(C5CCN(C(=O)OC(C)(C)C)CC5)cc4c3)cc2s1
InChIInChI=1S/C25H27FN4O2S/c1-15-27-21-6-5-16(13-22(21)33-15)17-11-18-14-30(28-23(18)20(26)12-17)19-7-9-29(10-8-19)24(31)32-25(2,3)4/h5-6,11-14,19H,7-10H2,1-4H3
InChIKeyCWAFSYUXHSHHQN-UHFFFAOYSA-N
XLogP6.33
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[7-fluoro-5-(2-methyl-1,3-benzothiazol-6-yl)indazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of Tert-butyl 4-[7-fluoro-5-(2-methyl-1,3-benzothiazol-6-yl)indazol-2-yl]piperidine-1-carboxylate (CID 168902454) is tert-butyl 4-[7-fluoro-5-(2-methyl-1,3-benzothiazol-6-yl)indazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[7-fluoro-5-(2-methyl-1,3-benzothiazol-6-yl)indazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[7-fluoro-5-(2-methyl-1,3-benzothiazol-6-yl)indazol-2-yl]piperidine-1-carboxylate is Cc1nc2ccc(-c3cc(F)c4nn(C5CCN(C(=O)OC(C)(C)C)CC5)cc4c3)cc2s1.
What is the InChIKey of Tert-butyl 4-[7-fluoro-5-(2-methyl-1,3-benzothiazol-6-yl)indazol-2-yl]piperidine-1-carboxylate?
The InChIKey is CWAFSYUXHSHHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2S/c1-15-27-21-6-5-16(13-22(21)33-15)17-11-18-14-30(28-23(18)20(26)12-17)19-7-9-29(10-8-19)24(31)32-25(2,3)4/h5-6,11-14,19H,7-10H2,1-4H3.
What are the key properties of Tert-butyl 4-[7-fluoro-5-(2-methyl-1,3-benzothiazol-6-yl)indazol-2-yl]piperidine-1-carboxylate?
Tert-butyl 4-[7-fluoro-5-(2-methyl-1,3-benzothiazol-6-yl)indazol-2-yl]piperidine-1-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[7-fluoro-5-(2-methyl-1,3-benzothiazol-6-yl)indazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 168902454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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