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

C25H27FN4O2S — CID 168902454

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

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

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Related Compounds

tert-butyl 4-[5-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-7-fluoroindazol-2-yl]piperidine-1-carboxylate
CID 168902369
tert-butyl 4-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate
CID 162433314
tert-butyl 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoylamino]piperidine-1-carboxylate
CID 25070782
tert-butyl 7-[7-fluoro-5-(7-fluoro-2-methylindazol-5-yl)indazol-2-yl]-4-azaspiro[2.5]octane-4-carboxylate
CID 168902406
tert-butyl 4-[2-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
CID 56538350
tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoroindazol-2-yl]piperidine-1-carboxylate
CID 170340755
tert-butyl 4-[6-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-1-oxophthalazin-2-yl]piperidine-1-carboxylate
CID 156888877
tert-butyl 4-hydroxy-4-[6-(2-methylindazol-5-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate
CID 151400391
tert-butyl 4-[6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-4-fluorobenzotriazol-2-yl]piperidine-1-carboxylate
CID 170340726
tert-butyl 4-[4-(6-aminonaphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172677769
tert-butyl 4-[4-(6-bromonaphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172868843
tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxylate
CID 153383485

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).