tert-butyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-pyridin-4-ylphenyl)carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate

C29H36N6O5S — CID 134519032

About tert-butyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-pyridin-4-ylphenyl)carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-pyridin-4-ylphenyl)carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate (PubChem CID 134519032) has the molecular formula C29H36N6O5S and a molecular weight of 580.71 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-pyridin-4-ylphenyl)carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-pyridin-4-ylphenyl)carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate
• PubChem CID: 134519032
• Molecular Formula: C29H36N6O5S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.25
• IUPAC Name: tert-butyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-pyridin-4-ylphenyl)carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NN(C(=O)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)cs1)c1cccc(-c2ccncc2)c1
• InChI: InChI=1S/C29H36N6O5S/c1-28(2,3)39-26(37)32-35(22-9-7-8-21(18-22)20-10-12-30-13-11-20)25(36)24-31-23(19-41-24)33-14-16-34(17-15-33)27(38)40-29(4,5)6/h7-13,18-19H,14-17H2,1-6H3,(H,32,37)
• InChIKey: UYHDWKVFLRHMHZ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 117.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-pyridin-4-ylphenyl)carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-pyridin-4-ylphenyl)carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate (CID 134519032) is tert-butyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-pyridin-4-ylphenyl)carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-pyridin-4-ylphenyl)carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-pyridin-4-ylphenyl)carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)NN(C(=O)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)cs1)c1cccc(-c2ccncc2)c1.

What is the InChIKey of tert-butyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-pyridin-4-ylphenyl)carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate?

The InChIKey is UYHDWKVFLRHMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O5S/c1-28(2,3)39-26(37)32-35(22-9-7-8-21(18-22)20-10-12-30-13-11-20)25(36)24-31-23(19-41-24)33-14-16-34(17-15-33)27(38)40-29(4,5)6/h7-13,18-19H,14-17H2,1-6H3,(H,32,37).

What are the key properties of tert-butyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-pyridin-4-ylphenyl)carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-pyridin-4-ylphenyl)carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate has a molecular weight of 580.71 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-pyridin-4-ylphenyl)carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134519032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).