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

C24H29N5O3S — CID 134605514

IUPACtert-butyl 4-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc(Nc2ncc(-c3ccccn3)s2)n1
InChIInChI=1S/C24H29N5O3S/c1-16-13-18(31-17-8-11-29(12-9-17)23(30)32-24(2,3)4)14-21(27-16)28-22-26-15-20(33-22)19-7-5-6-10-25-19/h5-7,10,13-15,17H,8-9,11-12H2,1-4H3,(H,26,27,28)
InChIKeyMNBQHBNQIOAJQM-UHFFFAOYSA-N
MW467.60 g/mol
LogP5.43
Rot. Bonds5

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

tert-butyl 4-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 134605514) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is tert-butyl 4-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID134605514
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Nametert-butyl 4-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc(Nc2ncc(-c3ccccn3)s2)n1
InChIInChI=1S/C24H29N5O3S/c1-16-13-18(31-17-8-11-29(12-9-17)23(30)32-24(2,3)4)14-21(27-16)28-22-26-15-20(33-22)19-7-5-6-10-25-19/h5-7,10,13-15,17H,8-9,11-12H2,1-4H3,(H,26,27,28)
InChIKeyMNBQHBNQIOAJQM-UHFFFAOYSA-N
XLogP5.43
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.60
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]piperidine-1-carboxylate (CID 134605514) is tert-butyl 4-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]piperidine-1-carboxylate is Cc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc(Nc2ncc(-c3ccccn3)s2)n1.
What is the InChIKey of tert-butyl 4-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is MNBQHBNQIOAJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-16-13-18(31-17-8-11-29(12-9-17)23(30)32-24(2,3)4)14-21(27-16)28-22-26-15-20(33-22)19-7-5-6-10-25-19/h5-7,10,13-15,17H,8-9,11-12H2,1-4H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[2-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 467.60 g/mol, XLogP of 5.43, 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-methyl-6-[(5-pyridin-2-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 134605514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).