tert-butyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-2-hydroxy-4,7-diazaspiro[2.5]octane-7-carboxylate

C25H30N6O4S2 — CID 144814426

About tert-butyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-2-hydroxy-4,7-diazaspiro[2.5]octane-7-carboxylate

tert-butyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-2-hydroxy-4,7-diazaspiro[2.5]octane-7-carboxylate (PubChem CID 144814426) has the molecular formula C25H30N6O4S2 and a molecular weight of 542.69 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-2-hydroxy-4,7-diazaspiro[2.5]octane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-2-hydroxy-4,7-diazaspiro[2.5]octane-7-carboxylate
• PubChem CID: 144814426
• Molecular Formula: C25H30N6O4S2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.18
• IUPAC Name: tert-butyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-2-hydroxy-4,7-diazaspiro[2.5]octane-7-carboxylate
• SMILES: Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC45CC5O)cn3)n2)s1
• InChI: InChI=1S/C25H30N6O4S2/c1-14-20(37-15(2)27-14)17-12-36-22(28-17)29-19-7-6-16(11-26-19)21(33)31-9-8-30(13-25(31)10-18(25)32)23(34)35-24(3,4)5/h6-7,11-12,18,32H,8-10,13H2,1-5H3,(H,26,28,29)
• InChIKey: QOKLCWPLKBFIEW-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-2-hydroxy-4,7-diazaspiro[2.5]octane-7-carboxylate?

The IUPAC name of tert-butyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-2-hydroxy-4,7-diazaspiro[2.5]octane-7-carboxylate (CID 144814426) is tert-butyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-2-hydroxy-4,7-diazaspiro[2.5]octane-7-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-2-hydroxy-4,7-diazaspiro[2.5]octane-7-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-2-hydroxy-4,7-diazaspiro[2.5]octane-7-carboxylate is Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC45CC5O)cn3)n2)s1.

What is the InChIKey of tert-butyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-2-hydroxy-4,7-diazaspiro[2.5]octane-7-carboxylate?

The InChIKey is QOKLCWPLKBFIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4S2/c1-14-20(37-15(2)27-14)17-12-36-22(28-17)29-19-7-6-16(11-26-19)21(33)31-9-8-30(13-25(31)10-18(25)32)23(34)35-24(3,4)5/h6-7,11-12,18,32H,8-10,13H2,1-5H3,(H,26,28,29).

What are the key properties of tert-butyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-2-hydroxy-4,7-diazaspiro[2.5]octane-7-carboxylate?

tert-butyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-2-hydroxy-4,7-diazaspiro[2.5]octane-7-carboxylate has a molecular weight of 542.69 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-2-hydroxy-4,7-diazaspiro[2.5]octane-7-carboxylate is sourced from PubChem (CID 144814426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).