4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;tert-butyl 4-[5-[6-amino-5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C60H72N8O7S2 — CID 158501342

About 4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;tert-butyl 4-[5-[6-amino-5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;tert-butyl 4-[5-[6-amino-5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 158501342) has the molecular formula C60H72N8O7S2 and a molecular weight of 1081.42 g/mol. Its IUPAC name is 4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;tert-butyl 4-[5-[6-amino-5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;tert-butyl 4-[5-[6-amino-5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
• PubChem CID: 158501342
• Molecular Formula: C60H72N8O7S2
• Molecular Weight: 1081.42 g/mol
• Exact Mass: 1080.50
• IUPAC Name: 4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;tert-butyl 4-[5-[6-amino-5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC(C)(C)OC5CCCCO5)c4)c3)s2)CC1.CC(C)(O)C#Cc1cccc(COc2cc(-c3cnc(C4CCNCC4)s3)cnc2N)c1
• InChI: InChI=1S/C35H44N4O5S.C25H28N4O2S/c1-34(2,3)44-33(40)39-16-13-26(14-17-39)32-38-22-29(45-32)27-20-28(31(36)37-21-27)42-23-25-10-8-9-24(19-25)12-15-35(4,5)43-30-11-6-7-18-41-30;1-25(2,30)9-6-17-4-3-5-18(12-17)16-31-21-13-20(14-28-23(21)26)22-15-29-24(32-22)19-7-10-27-11-8-19/h8-10,19-22,26,30H,6-7,11,13-14,16-18,23H2,1-5H3,(H2,36,37);3-5,12-15,19,27,30H,7-8,10-11,16H2,1-2H3,(H2,26,28)
• InChIKey: HJXWEXHGWLKAOT-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 202.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.42
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;tert-butyl 4-[5-[6-amino-5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The IUPAC name of 4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;tert-butyl 4-[5-[6-amino-5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 158501342) is 4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;tert-butyl 4-[5-[6-amino-5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for 4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;tert-butyl 4-[5-[6-amino-5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The canonical SMILES for 4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;tert-butyl 4-[5-[6-amino-5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC(C)(C)OC5CCCCO5)c4)c3)s2)CC1.CC(C)(O)C#Cc1cccc(COc2cc(-c3cnc(C4CCNCC4)s3)cnc2N)c1.

What is the InChIKey of 4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;tert-butyl 4-[5-[6-amino-5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The InChIKey is HJXWEXHGWLKAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O5S.C25H28N4O2S/c1-34(2,3)44-33(40)39-16-13-26(14-17-39)32-38-22-29(45-32)27-20-28(31(36)37-21-27)42-23-25-10-8-9-24(19-25)12-15-35(4,5)43-30-11-6-7-18-41-30;1-25(2,30)9-6-17-4-3-5-18(12-17)16-31-21-13-20(14-28-23(21)26)22-15-29-24(32-22)19-7-10-27-11-8-19/h8-10,19-22,26,30H,6-7,11,13-14,16-18,23H2,1-5H3,(H2,36,37);3-5,12-15,19,27,30H,7-8,10-11,16H2,1-2H3,(H2,26,28).

What are the key properties of 4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;tert-butyl 4-[5-[6-amino-5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;tert-butyl 4-[5-[6-amino-5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 1081.42 g/mol, XLogP of 11.11, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol;tert-butyl 4-[5-[6-amino-5-[[3-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]phenyl]methoxy]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158501342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).