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

C25H32N6O2S — CID 58706521

IUPACtert-butyl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate
SMILESCc1ccnc(Nc2cccc(-c3cnc(CNC4CCN(C(=O)OC(C)(C)C)CC4)s3)n2)c1
InChIInChI=1S/C25H32N6O2S/c1-17-8-11-26-22(14-17)30-21-7-5-6-19(29-21)20-15-28-23(34-20)16-27-18-9-12-31(13-10-18)24(32)33-25(2,3)4/h5-8,11,14-15,18,27H,9-10,12-13,16H2,1-4H3,(H,26,29,30)
InChIKeyLABGNESFQZUUGQ-UHFFFAOYSA-N
MW480.64 g/mol
LogP5.14
Rot. Bonds6

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

tert-butyl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate (PubChem CID 58706521) has the molecular formula C25H32N6O2S and a molecular weight of 480.64 g/mol. Its IUPAC name is tert-butyl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate
PubChem CID58706521
Molecular FormulaC25H32N6O2S
Molecular Weight480.64 g/mol
Exact Mass480.23
IUPAC Nametert-butyl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate
SMILESCc1ccnc(Nc2cccc(-c3cnc(CNC4CCN(C(=O)OC(C)(C)C)CC4)s3)n2)c1
InChIInChI=1S/C25H32N6O2S/c1-17-8-11-26-22(14-17)30-21-7-5-6-19(29-21)20-15-28-23(34-20)16-27-18-9-12-31(13-10-18)24(32)33-25(2,3)4/h5-8,11,14-15,18,27H,9-10,12-13,16H2,1-4H3,(H,26,29,30)
InChIKeyLABGNESFQZUUGQ-UHFFFAOYSA-N
XLogP5.14
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate (CID 58706521) is tert-butyl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate is Cc1ccnc(Nc2cccc(-c3cnc(CNC4CCN(C(=O)OC(C)(C)C)CC4)s3)n2)c1.
What is the InChIKey of tert-butyl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate?
The InChIKey is LABGNESFQZUUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2S/c1-17-8-11-26-22(14-17)30-21-7-5-6-19(29-21)20-15-28-23(34-20)16-27-18-9-12-31(13-10-18)24(32)33-25(2,3)4/h5-8,11,14-15,18,27H,9-10,12-13,16H2,1-4H3,(H,26,29,30).
What are the key properties of tert-butyl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate has a molecular weight of 480.64 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 58706521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).