tert-butyl 4-[2-(7-ethyl-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate

C25H31N5O2S — CID 178051074

IUPACtert-butyl 4-[2-(7-ethyl-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate
SMILESCCc1cc(-c2cn3cc(C4CCN(C(=O)OC(C)(C)C)CC4)nc3s2)cc2cn(C)nc12
InChIInChI=1S/C25H31N5O2S/c1-6-16-11-18(12-19-13-28(5)27-22(16)19)21-15-30-14-20(26-23(30)33-21)17-7-9-29(10-8-17)24(31)32-25(2,3)4/h11-15,17H,6-10H2,1-5H3
InChIKeyBKVRNFQGMPAWRL-UHFFFAOYSA-N
MW465.62 g/mol
LogP5.63
Rot. Bonds3

About tert-butyl 4-[2-(7-ethyl-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(7-ethyl-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate (PubChem CID 178051074) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is tert-butyl 4-[2-(7-ethyl-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(7-ethyl-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate
PubChem CID178051074
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Nametert-butyl 4-[2-(7-ethyl-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate
SMILESCCc1cc(-c2cn3cc(C4CCN(C(=O)OC(C)(C)C)CC4)nc3s2)cc2cn(C)nc12
InChIInChI=1S/C25H31N5O2S/c1-6-16-11-18(12-19-13-28(5)27-22(16)19)21-15-30-14-20(26-23(30)33-21)17-7-9-29(10-8-17)24(31)32-25(2,3)4/h11-15,17H,6-10H2,1-5H3
InChIKeyBKVRNFQGMPAWRL-UHFFFAOYSA-N
XLogP5.63
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[2-methyl-7-(methylamino)indazol-5-yl]imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate
CID 178051083
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-[2-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate
CID 178050642
tert-butyl (2S,6R)-4-[2-(7-methoxy-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-dimethylpiperidine-1-carboxylate
CID 178050612
tert-butyl 4-[2-(8-methoxy-2-methylimidazo[1,2-b]pyridazin-6-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate
CID 178050783
tert-butyl 5-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]azocane-1-carboxylate
CID 178051128
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
2-[7-(difluoromethyl)-2-methylindazol-5-yl]-6-piperidin-4-ylimidazo[2,1-b][1,3]thiazole
CID 178050953
tert-butyl 4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
CID 122270741
6-[(2S,6S)-2,6-dimethylpiperidin-4-yl]-2-(7-methoxy-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazole
CID 178050946

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(7-ethyl-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(7-ethyl-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate (CID 178051074) is tert-butyl 4-[2-(7-ethyl-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(7-ethyl-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(7-ethyl-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate is CCc1cc(-c2cn3cc(C4CCN(C(=O)OC(C)(C)C)CC4)nc3s2)cc2cn(C)nc12.
What is the InChIKey of tert-butyl 4-[2-(7-ethyl-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate?
The InChIKey is BKVRNFQGMPAWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-6-16-11-18(12-19-13-28(5)27-22(16)19)21-15-30-14-20(26-23(30)33-21)17-7-9-29(10-8-17)24(31)32-25(2,3)4/h11-15,17H,6-10H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(7-ethyl-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(7-ethyl-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate has a molecular weight of 465.62 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(7-ethyl-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 178051074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).