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

C25H32N6O2S — CID 178051128

IUPACtert-butyl 5-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]azocane-1-carboxylate
SMILESCc1cc(-c2nn3cc(C4CCCN(C(=O)OC(C)(C)C)CCC4)nc3s2)cc2cn(C)nc12
InChIInChI=1S/C25H32N6O2S/c1-16-12-18(13-19-14-29(5)27-21(16)19)22-28-31-15-20(26-23(31)34-22)17-8-6-10-30(11-7-9-17)24(32)33-25(2,3)4/h12-15,17H,6-11H2,1-5H3
InChIKeyNJVOVNJFLVJSHI-UHFFFAOYSA-N
MW480.64 g/mol
LogP5.55
Rot. Bonds2

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

tert-butyl 5-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]azocane-1-carboxylate (PubChem CID 178051128) has the molecular formula C25H32N6O2S and a molecular weight of 480.64 g/mol. Its IUPAC name is tert-butyl 5-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]azocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]azocane-1-carboxylate
PubChem CID178051128
Molecular FormulaC25H32N6O2S
Molecular Weight480.64 g/mol
Exact Mass480.23
IUPAC Nametert-butyl 5-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]azocane-1-carboxylate
SMILESCc1cc(-c2nn3cc(C4CCCN(C(=O)OC(C)(C)C)CCC4)nc3s2)cc2cn(C)nc12
InChIInChI=1S/C25H32N6O2S/c1-16-12-18(13-19-14-29(5)27-21(16)19)22-28-31-15-20(26-23(31)34-22)17-8-6-10-30(11-7-9-17)24(32)33-25(2,3)4/h12-15,17H,6-11H2,1-5H3
InChIKeyNJVOVNJFLVJSHI-UHFFFAOYSA-N
XLogP5.55
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
6-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazole
CID 178051022
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
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
2-[(1R)-3-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclopentyl]-N-methylethanamine
CID 178051052
tert-butyl 4-[6-(2,7-dimethylindazol-5-yl)quinolin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 137357476
tert-butyl 4-[2-(6-cyano-2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate
CID 178050808
tert-butyl 4-[6-(2,7-dimethylindazol-5-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 153383108
tert-butyl 4-[7-(2,7-dimethylindazol-5-yl)-5,8-difluoro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 168756161
6-(azocan-5-yl)-2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3]thiazole
CID 178050596
tert-butyl 4-(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate
CID 129139631

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]azocane-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]azocane-1-carboxylate (CID 178051128) is tert-butyl 5-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]azocane-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]azocane-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]azocane-1-carboxylate is Cc1cc(-c2nn3cc(C4CCCN(C(=O)OC(C)(C)C)CCC4)nc3s2)cc2cn(C)nc12.
What is the InChIKey of tert-butyl 5-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]azocane-1-carboxylate?
The InChIKey is NJVOVNJFLVJSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2S/c1-16-12-18(13-19-14-29(5)27-21(16)19)22-28-31-15-20(26-23(31)34-22)17-8-6-10-30(11-7-9-17)24(32)33-25(2,3)4/h12-15,17H,6-11H2,1-5H3.
What are the key properties of tert-butyl 5-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]azocane-1-carboxylate?
tert-butyl 5-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]azocane-1-carboxylate has a molecular weight of 480.64 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]azocane-1-carboxylate is sourced from PubChem (CID 178051128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).