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

C24H28BrN5O3S — CID 86640988

IUPACtert-butyl 4-[2-[[5-bromo-4-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate
SMILESCc1ncccc1Oc1cc(Nc2nc(C3CCN(C(=O)OC(C)(C)C)CC3)cs2)ncc1Br
InChIInChI=1S/C24H28BrN5O3S/c1-15-19(6-5-9-26-15)32-20-12-21(27-13-17(20)25)29-22-28-18(14-34-22)16-7-10-30(11-8-16)23(31)33-24(2,3)4/h5-6,9,12-14,16H,7-8,10-11H2,1-4H3,(H,27,28,29)
InChIKeyKJXCMEBEHQBWMI-UHFFFAOYSA-N
MW546.49 g/mol
LogP6.65
Rot. Bonds5

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

tert-butyl 4-[2-[[5-bromo-4-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate (PubChem CID 86640988) has the molecular formula C24H28BrN5O3S and a molecular weight of 546.49 g/mol. Its IUPAC name is tert-butyl 4-[2-[[5-bromo-4-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[5-bromo-4-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate
PubChem CID86640988
Molecular FormulaC24H28BrN5O3S
Molecular Weight546.49 g/mol
Exact Mass545.11
IUPAC Nametert-butyl 4-[2-[[5-bromo-4-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate
SMILESCc1ncccc1Oc1cc(Nc2nc(C3CCN(C(=O)OC(C)(C)C)CC3)cs2)ncc1Br
InChIInChI=1S/C24H28BrN5O3S/c1-15-19(6-5-9-26-15)32-20-12-21(27-13-17(20)25)29-22-28-18(14-34-22)16-7-10-30(11-8-16)23(31)33-24(2,3)4/h5-6,9,12-14,16H,7-8,10-11H2,1-4H3,(H,27,28,29)
InChIKeyKJXCMEBEHQBWMI-UHFFFAOYSA-N
XLogP6.65
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.49
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

1-[4-[2-[[4-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
CID 24995592
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
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-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
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
1-[4-[2-[(3-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
CID 95828285
tert-butyl 4-(2-quinolin-4-yl-1,3-thiazol-4-yl)piperidine-1-carboxylate
CID 167762752
1-[4-[2-[[4-(2,6-dimethylphenyl)sulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
CID 163756784
tert-butyl 4-[5-[2-(2-propan-2-yloxy-5-sulfamoylanilino)-1,3-thiazol-4-yl]-2-pyridinyl]piperidine-1-carboxylate
CID 86665633
tert-butyl 4-[2-(methylamino)pyrimidin-4-yl]piperidine-1-carboxylate
CID 162748495
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl 4-[5-(methylamino)-2-pyridinyl]piperidine-1-carboxylate
CID 167190668

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[5-bromo-4-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[2-[[5-bromo-4-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[5-bromo-4-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[5-bromo-4-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate is Cc1ncccc1Oc1cc(Nc2nc(C3CCN(C(=O)OC(C)(C)C)CC3)cs2)ncc1Br.
What is the InChIKey of tert-butyl 4-[2-[[5-bromo-4-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The InChIKey is KJXCMEBEHQBWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN5O3S/c1-15-19(6-5-9-26-15)32-20-12-21(27-13-17(20)25)29-22-28-18(14-34-22)16-7-10-30(11-8-16)23(31)33-24(2,3)4/h5-6,9,12-14,16H,7-8,10-11H2,1-4H3,(H,27,28,29).
What are the key properties of tert-butyl 4-[2-[[5-bromo-4-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[5-bromo-4-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate has a molecular weight of 546.49 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[5-bromo-4-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86640988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).