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

C18H23BrN4O3S — CID 24764797

IUPACtert-butyl 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]pyrrolidine-1-carboxylate
SMILESCc1csc(Nc2ncc(Br)cc2OC2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C18H23BrN4O3S/c1-11-10-27-16(21-11)22-15-14(7-12(19)8-20-15)25-13-5-6-23(9-13)17(24)26-18(2,3)4/h7-8,10,13H,5-6,9H2,1-4H3,(H,20,21,22)
InChIKeyWAHQJUDHIBKXEU-UHFFFAOYSA-N
MW455.38 g/mol
LogP4.74
Rot. Bonds4

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

tert-butyl 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]pyrrolidine-1-carboxylate (PubChem CID 24764797) has the molecular formula C18H23BrN4O3S and a molecular weight of 455.38 g/mol. Its IUPAC name is tert-butyl 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]pyrrolidine-1-carboxylate
PubChem CID24764797
Molecular FormulaC18H23BrN4O3S
Molecular Weight455.38 g/mol
Exact Mass454.07
IUPAC Nametert-butyl 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]pyrrolidine-1-carboxylate
SMILESCc1csc(Nc2ncc(Br)cc2OC2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C18H23BrN4O3S/c1-11-10-27-16(21-11)22-15-14(7-12(19)8-20-15)25-13-5-6-23(9-13)17(24)26-18(2,3)4/h7-8,10,13H,5-6,9H2,1-4H3,(H,20,21,22)
InChIKeyWAHQJUDHIBKXEU-UHFFFAOYSA-N
XLogP4.74
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 47016276
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CID 153376550
tert-butyl (3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 153376600
tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 171624756
tert-butyl 3-[(3,5-dimethyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134495004
tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410
tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate
CID 138985889
tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 122634557
tert-butyl 3-[(5-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 24902580
tert-butyl (3S)-3-[(5-methoxy-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 140872433
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
methyl 5-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate
CID 69169990

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]pyrrolidine-1-carboxylate (CID 24764797) is tert-butyl 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]pyrrolidine-1-carboxylate is Cc1csc(Nc2ncc(Br)cc2OC2CCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]pyrrolidine-1-carboxylate?
The InChIKey is WAHQJUDHIBKXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O3S/c1-11-10-27-16(21-11)22-15-14(7-12(19)8-20-15)25-13-5-6-23(9-13)17(24)26-18(2,3)4/h7-8,10,13H,5-6,9H2,1-4H3,(H,20,21,22).
What are the key properties of tert-butyl 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]pyrrolidine-1-carboxylate has a molecular weight of 455.38 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24764797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).