tert-butyl 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate

C34H41F2N3O5S — CID 146452303

About tert-butyl 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate

tert-butyl 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate (PubChem CID 146452303) has the molecular formula C34H41F2N3O5S and a molecular weight of 641.78 g/mol. Its IUPAC name is tert-butyl 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
• PubChem CID: 146452303
• Molecular Formula: C34H41F2N3O5S
• Molecular Weight: 641.78 g/mol
• Exact Mass: 641.27
• IUPAC Name: tert-butyl 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
• SMILES: COc1cc(OCCCN2CCCC2)ccc1-c1csc(N(C)C(=O)C2(CC(=O)OC(C)(C)C)Cc3cc(F)c(F)cc3C2)n1
• InChI: InChI=1S/C34H41F2N3O5S/c1-33(2,3)44-30(40)20-34(18-22-15-26(35)27(36)16-23(22)19-34)31(41)38(4)32-37-28(21-45-32)25-10-9-24(17-29(25)42-5)43-14-8-13-39-11-6-7-12-39/h9-10,15-17,21H,6-8,11-14,18-20H2,1-5H3
• InChIKey: IDGIPHXVWBQSIG-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 81.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.78
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?

The IUPAC name of tert-butyl 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate (CID 146452303) is tert-butyl 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate.

What is the SMILES notation for tert-butyl 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?

The canonical SMILES for tert-butyl 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate is COc1cc(OCCCN2CCCC2)ccc1-c1csc(N(C)C(=O)C2(CC(=O)OC(C)(C)C)Cc3cc(F)c(F)cc3C2)n1.

What is the InChIKey of tert-butyl 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?

The InChIKey is IDGIPHXVWBQSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F2N3O5S/c1-33(2,3)44-30(40)20-34(18-22-15-26(35)27(36)16-23(22)19-34)31(41)38(4)32-37-28(21-45-32)25-10-9-24(17-29(25)42-5)43-14-8-13-39-11-6-7-12-39/h9-10,15-17,21H,6-8,11-14,18-20H2,1-5H3.

What are the key properties of tert-butyl 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?

tert-butyl 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate has a molecular weight of 641.78 g/mol, XLogP of 6.44, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate is sourced from PubChem (CID 146452303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).