tert-butyl 4-[5-[[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]azepane-1-carboxylate

C24H29BrN6O3S — CID 68704193

IUPACtert-butyl 4-[5-[[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]azepane-1-carboxylate
SMILESCc1ncccc1Oc1cc(Br)cnc1Nc1nc(C2CCCN(C(=O)OC(C)(C)C)CC2)ns1
InChIInChI=1S/C24H29BrN6O3S/c1-15-18(8-5-10-26-15)33-19-13-17(25)14-27-21(19)29-22-28-20(30-35-22)16-7-6-11-31(12-9-16)23(32)34-24(2,3)4/h5,8,10,13-14,16H,6-7,9,11-12H2,1-4H3,(H,27,28,29,30)
InChIKeyFUIMMOPURJQOKF-UHFFFAOYSA-N
MW561.51 g/mol
LogP6.44
Rot. Bonds5

About tert-butyl 4-[5-[[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]azepane-1-carboxylate

tert-butyl 4-[5-[[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]azepane-1-carboxylate (PubChem CID 68704193) has the molecular formula C24H29BrN6O3S and a molecular weight of 561.51 g/mol. Its IUPAC name is tert-butyl 4-[5-[[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]azepane-1-carboxylate
PubChem CID68704193
Molecular FormulaC24H29BrN6O3S
Molecular Weight561.51 g/mol
Exact Mass560.12
IUPAC Nametert-butyl 4-[5-[[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]azepane-1-carboxylate
SMILESCc1ncccc1Oc1cc(Br)cnc1Nc1nc(C2CCCN(C(=O)OC(C)(C)C)CC2)ns1
InChIInChI=1S/C24H29BrN6O3S/c1-15-18(8-5-10-26-15)33-19-13-17(25)14-27-21(19)29-22-28-20(30-35-22)16-7-6-11-31(12-9-16)23(32)34-24(2,3)4/h5,8,10,13-14,16H,6-7,9,11-12H2,1-4H3,(H,27,28,29,30)
InChIKeyFUIMMOPURJQOKF-UHFFFAOYSA-N
XLogP6.44
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.51
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[5-[[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]azepane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-[[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate
CID 68705514
tert-butyl 4-[2-[[5-bromo-4-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate
CID 86640988
4-[5-[[4-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylic acid
CID 67487907
tert-butyl 4-[5-[[3-(4-fluorophenyl)sulfanyl-5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate
CID 89432442
tert-butyl 4-[5-[(3-phenylsulfanyl-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate
CID 66994815
tert-butyl 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 24764797
tert-butyl 4-[4-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-1-carboxylate
CID 67490049
4-[5-[[5-(4-bromophenoxy)-3-(2-chlorophenyl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylic acid
CID 67487076
tert-butyl 4-(5-bromopyrazolo[3,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 167328407
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl (4R)-4-(1,3-oxazol-2-yl)azepane-1-carboxylate
CID 170903655

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]azepane-1-carboxylate (CID 68704193) is tert-butyl 4-[5-[[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]azepane-1-carboxylate is Cc1ncccc1Oc1cc(Br)cnc1Nc1nc(C2CCCN(C(=O)OC(C)(C)C)CC2)ns1.
What is the InChIKey of tert-butyl 4-[5-[[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]azepane-1-carboxylate?
The InChIKey is FUIMMOPURJQOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN6O3S/c1-15-18(8-5-10-26-15)33-19-13-17(25)14-27-21(19)29-22-28-20(30-35-22)16-7-6-11-31(12-9-16)23(32)34-24(2,3)4/h5,8,10,13-14,16H,6-7,9,11-12H2,1-4H3,(H,27,28,29,30).
What are the key properties of tert-butyl 4-[5-[[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]azepane-1-carboxylate?
tert-butyl 4-[5-[[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]azepane-1-carboxylate has a molecular weight of 561.51 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]azepane-1-carboxylate is sourced from PubChem (CID 68704193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).