tert-butyl 4-[[4-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]phenyl]methyl]piperazine-1-carboxylate

C37H37N5O4S — CID 137353366

About tert-butyl 4-[[4-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 137353366) has the molecular formula C37H37N5O4S and a molecular weight of 647.80 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 137353366
• Molecular Formula: C37H37N5O4S
• Molecular Weight: 647.80 g/mol
• Exact Mass: 647.26
• IUPAC Name: tert-butyl 4-[[4-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]phenyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccc(C#Cc3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1
• InChI: InChI=1S/C37H37N5O4S/c1-37(2,3)46-36(45)41-20-18-40(19-21-41)24-28-13-10-26(11-14-28)9-12-27-15-16-30-25-42(34(44)31(30)23-27)32(29-7-5-4-6-8-29)33(43)39-35-38-17-22-47-35/h4-8,10-11,13-17,22-23,32H,18-21,24-25H2,1-3H3,(H,38,39,43)
• InChIKey: NXFNGHRYLLBEHK-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.80
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[4-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]phenyl]methyl]piperazine-1-carboxylate (CID 137353366) is tert-butyl 4-[[4-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]phenyl]methyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[4-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(C#Cc3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1.

What is the InChIKey of tert-butyl 4-[[4-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is NXFNGHRYLLBEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O4S/c1-37(2,3)46-36(45)41-20-18-40(19-21-41)24-28-13-10-26(11-14-28)9-12-27-15-16-30-25-42(34(44)31(30)23-27)32(29-7-5-4-6-8-29)33(43)39-35-38-17-22-47-35/h4-8,10-11,13-17,22-23,32H,18-21,24-25H2,1-3H3,(H,38,39,43).

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

tert-butyl 4-[[4-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 647.80 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 137353366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).