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

C32H48N6O2S — CID 143286804

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

butane;3-methylhexan-3-yl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate (PubChem CID 143286804) has the molecular formula C32H48N6O2S and a molecular weight of 580.84 g/mol. Its IUPAC name is butane;3-methylhexan-3-yl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: butane;3-methylhexan-3-yl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate
• PubChem CID: 143286804
• Molecular Formula: C32H48N6O2S
• Molecular Weight: 580.84 g/mol
• Exact Mass: 580.36
• IUPAC Name: butane;3-methylhexan-3-yl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate
• SMILES: CCCC.CCCC(C)(CC)OC(=O)N1CCC(NCc2ncc(-c3cccc(Nc4cc(C)ccn4)n3)s2)CC1
• InChI: InChI=1S/C28H38N6O2S.C4H10/c1-5-13-28(4,6-2)36-27(35)34-15-11-21(12-16-34)30-19-26-31-18-23(37-26)22-8-7-9-24(32-22)33-25-17-20(3)10-14-29-25;1-3-4-2/h7-10,14,17-18,21,30H,5-6,11-13,15-16,19H2,1-4H3,(H,29,32,33);3-4H2,1-2H3
• InChIKey: MBJYGPRMDZUKFA-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.84
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of butane;3-methylhexan-3-yl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate?

The IUPAC name of butane;3-methylhexan-3-yl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate (CID 143286804) is butane;3-methylhexan-3-yl 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 butane;3-methylhexan-3-yl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate?

The canonical SMILES for butane;3-methylhexan-3-yl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate is CCCC.CCCC(C)(CC)OC(=O)N1CCC(NCc2ncc(-c3cccc(Nc4cc(C)ccn4)n3)s2)CC1.

What is the InChIKey of butane;3-methylhexan-3-yl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate?

The InChIKey is MBJYGPRMDZUKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O2S.C4H10/c1-5-13-28(4,6-2)36-27(35)34-15-11-21(12-16-34)30-19-26-31-18-23(37-26)22-8-7-9-24(32-22)33-25-17-20(3)10-14-29-25;1-3-4-2/h7-10,14,17-18,21,30H,5-6,11-13,15-16,19H2,1-4H3,(H,29,32,33);3-4H2,1-2H3.

What are the key properties of butane;3-methylhexan-3-yl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate?

butane;3-methylhexan-3-yl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate has a molecular weight of 580.84 g/mol, XLogP of 8.12, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butane;3-methylhexan-3-yl 4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 143286804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).