tert-butyl 2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]acetate

C34H36N6O4S — CID 138534381

About tert-butyl 2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]acetate

tert-butyl 2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]acetate (PubChem CID 138534381) has the molecular formula C34H36N6O4S and a molecular weight of 624.77 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]acetate
• PubChem CID: 138534381
• Molecular Formula: C34H36N6O4S
• Molecular Weight: 624.77 g/mol
• Exact Mass: 624.25
• IUPAC Name: tert-butyl 2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)CN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)CC1
• InChI: InChI=1S/C34H36N6O4S/c1-34(2,3)44-29(41)22-38-14-16-39(17-15-38)28-12-11-25(20-36-28)24-9-10-26-21-40(32(43)27(26)19-24)30(23-7-5-4-6-8-23)31(42)37-33-35-13-18-45-33/h4-13,18-20,30H,14-17,21-22H2,1-3H3,(H,35,37,42)
• InChIKey: BHWVFOTWSBWOJH-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.77
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]acetate (CID 138534381) is tert-butyl 2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)CC1.

What is the InChIKey of tert-butyl 2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]acetate?

The InChIKey is BHWVFOTWSBWOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O4S/c1-34(2,3)44-29(41)22-38-14-16-39(17-15-38)28-12-11-25(20-36-28)24-9-10-26-21-40(32(43)27(26)19-24)30(23-7-5-4-6-8-23)31(42)37-33-35-13-18-45-33/h4-13,18-20,30H,14-17,21-22H2,1-3H3,(H,35,37,42).

What are the key properties of tert-butyl 2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]acetate?

tert-butyl 2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]acetate has a molecular weight of 624.77 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]acetate is sourced from PubChem (CID 138534381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).