tert-butyl 4-[2-(7-fluoro-2-methylbenzotriazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]piperidine-1-carboxylate

C21H24FN7O2S — CID 178051078

IUPACtert-butyl 4-[2-(7-fluoro-2-methylbenzotriazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]piperidine-1-carboxylate
SMILESCn1nc2cc(-c3nn4cc(C5CCN(C(=O)OC(C)(C)C)CC5)nc4s3)cc(F)c2n1
InChIInChI=1S/C21H24FN7O2S/c1-21(2,3)31-20(30)28-7-5-12(6-8-28)16-11-29-19(23-16)32-18(26-29)13-9-14(22)17-15(10-13)24-27(4)25-17/h9-12H,5-8H2,1-4H3
InChIKeyHOXCQEPXOYSPOC-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.99
Rot. Bonds2

About tert-butyl 4-[2-(7-fluoro-2-methylbenzotriazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(7-fluoro-2-methylbenzotriazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]piperidine-1-carboxylate (PubChem CID 178051078) has the molecular formula C21H24FN7O2S and a molecular weight of 457.54 g/mol. Its IUPAC name is tert-butyl 4-[2-(7-fluoro-2-methylbenzotriazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(7-fluoro-2-methylbenzotriazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]piperidine-1-carboxylate
PubChem CID178051078
Molecular FormulaC21H24FN7O2S
Molecular Weight457.54 g/mol
Exact Mass457.17
IUPAC Nametert-butyl 4-[2-(7-fluoro-2-methylbenzotriazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]piperidine-1-carboxylate
SMILESCn1nc2cc(-c3nn4cc(C5CCN(C(=O)OC(C)(C)C)CC5)nc4s3)cc(F)c2n1
InChIInChI=1S/C21H24FN7O2S/c1-21(2,3)31-20(30)28-7-5-12(6-8-28)16-11-29-19(23-16)32-18(26-29)13-9-14(22)17-15(10-13)24-27(4)25-17/h9-12H,5-8H2,1-4H3
InChIKeyHOXCQEPXOYSPOC-UHFFFAOYSA-N
XLogP3.99
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 5-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]azocane-1-carboxylate
CID 178051128
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-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate
CID 129139631
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-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxylate
CID 153383485
tert-butyl 4-[2-(5-chloro-2-methyltriazol-4-yl)-1,3-thiazol-4-yl]piperidine-1-carboxylate
CID 167815193
tert-butyl 4-[2-[2-methyl-7-(methylamino)indazol-5-yl]imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate
CID 178051083
tert-butyl 4-[5-(4-carbamoyl-3-fluorophenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71114210
tert-butyl 4-imidazo[1,2-a]pyridin-2-ylpiperidine-1-carboxylate
CID 168797696
tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1H-benzimidazol-2-yl]piperidine-1-carboxylate
CID 170340867
tert-butyl 4-[2-(7-acetyl-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate
CID 178050551
tert-butyl 4-[2-(7-ethyl-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate
CID 178051074

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(7-fluoro-2-methylbenzotriazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(7-fluoro-2-methylbenzotriazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]piperidine-1-carboxylate (CID 178051078) is tert-butyl 4-[2-(7-fluoro-2-methylbenzotriazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(7-fluoro-2-methylbenzotriazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(7-fluoro-2-methylbenzotriazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]piperidine-1-carboxylate is Cn1nc2cc(-c3nn4cc(C5CCN(C(=O)OC(C)(C)C)CC5)nc4s3)cc(F)c2n1.
What is the InChIKey of tert-butyl 4-[2-(7-fluoro-2-methylbenzotriazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]piperidine-1-carboxylate?
The InChIKey is HOXCQEPXOYSPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O2S/c1-21(2,3)31-20(30)28-7-5-12(6-8-28)16-11-29-19(23-16)32-18(26-29)13-9-14(22)17-15(10-13)24-27(4)25-17/h9-12H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(7-fluoro-2-methylbenzotriazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(7-fluoro-2-methylbenzotriazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]piperidine-1-carboxylate has a molecular weight of 457.54 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(7-fluoro-2-methylbenzotriazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 178051078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).