tert-butyl 3-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]azetidine-1-carboxylate

C22H25N5O3S — CID 134605281

IUPACtert-butyl 3-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]azetidine-1-carboxylate
SMILESCc1cc(OC2CN(C(=O)OC(C)(C)C)C2)cc(Nc2ncc(-c3ccccn3)s2)n1
InChIInChI=1S/C22H25N5O3S/c1-14-9-15(29-16-12-27(13-16)21(28)30-22(2,3)4)10-19(25-14)26-20-24-11-18(31-20)17-7-5-6-8-23-17/h5-11,16H,12-13H2,1-4H3,(H,24,25,26)
InChIKeyRPNAGWSTIVMQCP-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.65
Rot. Bonds5

About tert-butyl 3-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]azetidine-1-carboxylate

tert-butyl 3-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]azetidine-1-carboxylate (PubChem CID 134605281) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is tert-butyl 3-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]azetidine-1-carboxylate
PubChem CID134605281
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Nametert-butyl 3-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]azetidine-1-carboxylate
SMILESCc1cc(OC2CN(C(=O)OC(C)(C)C)C2)cc(Nc2ncc(-c3ccccn3)s2)n1
InChIInChI=1S/C22H25N5O3S/c1-14-9-15(29-16-12-27(13-16)21(28)30-22(2,3)4)10-19(25-14)26-20-24-11-18(31-20)17-7-5-6-8-23-17/h5-11,16H,12-13H2,1-4H3,(H,24,25,26)
InChIKeyRPNAGWSTIVMQCP-UHFFFAOYSA-N
XLogP4.65
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]azetidine-1-carboxylate (CID 134605281) is tert-butyl 3-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]azetidine-1-carboxylate is Cc1cc(OC2CN(C(=O)OC(C)(C)C)C2)cc(Nc2ncc(-c3ccccn3)s2)n1.
What is the InChIKey of tert-butyl 3-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]azetidine-1-carboxylate?
The InChIKey is RPNAGWSTIVMQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-14-9-15(29-16-12-27(13-16)21(28)30-22(2,3)4)10-19(25-14)26-20-24-11-18(31-20)17-7-5-6-8-23-17/h5-11,16H,12-13H2,1-4H3,(H,24,25,26).
What are the key properties of tert-butyl 3-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]azetidine-1-carboxylate?
tert-butyl 3-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]azetidine-1-carboxylate has a molecular weight of 439.54 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]azetidine-1-carboxylate is sourced from PubChem (CID 134605281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).