tert-butyl (2R)-4-[5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate

C31H36ClN5O5S — CID 67240076

About tert-butyl (2R)-4-[5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl (2R)-4-[5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 67240076) has the molecular formula C31H36ClN5O5S and a molecular weight of 626.18 g/mol. Its IUPAC name is tert-butyl (2R)-4-[5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate
• PubChem CID: 67240076
• Molecular Formula: C31H36ClN5O5S
• Molecular Weight: 626.18 g/mol
• Exact Mass: 625.21
• IUPAC Name: tert-butyl (2R)-4-[5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(C(C)(C)O)cc4Cl)c3)S2)C[C@@H]1CO
• InChI: InChI=1S/C31H36ClN5O5S/c1-30(2,3)42-29(40)36-11-10-35(17-23(36)18-38)28-34-27(39)26(43-28)13-19-6-9-25-21(12-19)15-33-37(25)16-20-7-8-22(14-24(20)32)31(4,5)41/h6-9,12-15,23,38,41H,10-11,16-18H2,1-5H3/t23-/m1/s1
• InChIKey: VAXQOFRBDMBDRO-HSZRJFAPSA-N
• XLogP: 4.85
• TPSA: 120.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.18
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate (CID 67240076) is tert-butyl (2R)-4-[5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(C(C)(C)O)cc4Cl)c3)S2)C[C@@H]1CO.

What is the InChIKey of tert-butyl (2R)-4-[5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate?

The InChIKey is VAXQOFRBDMBDRO-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H36ClN5O5S/c1-30(2,3)42-29(40)36-11-10-35(17-23(36)18-38)28-34-27(39)26(43-28)13-19-6-9-25-21(12-19)15-33-37(25)16-20-7-8-22(14-24(20)32)31(4,5)41/h6-9,12-15,23,38,41H,10-11,16-18H2,1-5H3/t23-/m1/s1.

What are the key properties of tert-butyl (2R)-4-[5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate?

tert-butyl (2R)-4-[5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 626.18 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 67240076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).