tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate

C34H36FN3O5S — CID 59160872

IUPACtert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate
SMILESCCOc1csc(C2(c3ccc(C(=O)Nc4cc(-c5ccc(F)cc5)ccc4NC(=O)OC(C)(C)C)cc3)CCOCC2)n1
InChIInChI=1S/C34H36FN3O5S/c1-5-42-29-21-44-31(38-29)34(16-18-41-19-17-34)25-11-6-23(7-12-25)30(39)36-28-20-24(22-8-13-26(35)14-9-22)10-15-27(28)37-32(40)43-33(2,3)4/h6-15,20-21H,5,16-19H2,1-4H3,(H,36,39)(H,37,40)
InChIKeyUXYSXHYZPGWMRS-UHFFFAOYSA-N
MW617.74 g/mol
LogP8.04
Rot. Bonds8

About tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate

tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate (PubChem CID 59160872) has the molecular formula C34H36FN3O5S and a molecular weight of 617.74 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate
PubChem CID59160872
Molecular FormulaC34H36FN3O5S
Molecular Weight617.74 g/mol
Exact Mass617.24
IUPAC Nametert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate
SMILESCCOc1csc(C2(c3ccc(C(=O)Nc4cc(-c5ccc(F)cc5)ccc4NC(=O)OC(C)(C)C)cc3)CCOCC2)n1
InChIInChI=1S/C34H36FN3O5S/c1-5-42-29-21-44-31(38-29)34(16-18-41-19-17-34)25-11-6-23(7-12-25)30(39)36-28-20-24(22-8-13-26(35)14-9-22)10-15-27(28)37-32(40)43-33(2,3)4/h6-15,20-21H,5,16-19H2,1-4H3,(H,36,39)(H,37,40)
InChIKeyUXYSXHYZPGWMRS-UHFFFAOYSA-N
XLogP8.04
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.74
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate (CID 59160872) is tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate is CCOc1csc(C2(c3ccc(C(=O)Nc4cc(-c5ccc(F)cc5)ccc4NC(=O)OC(C)(C)C)cc3)CCOCC2)n1.
What is the InChIKey of tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate?
The InChIKey is UXYSXHYZPGWMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN3O5S/c1-5-42-29-21-44-31(38-29)34(16-18-41-19-17-34)25-11-6-23(7-12-25)30(39)36-28-20-24(22-8-13-26(35)14-9-22)10-15-27(28)37-32(40)43-33(2,3)4/h6-15,20-21H,5,16-19H2,1-4H3,(H,36,39)(H,37,40).
What are the key properties of tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate?
tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate has a molecular weight of 617.74 g/mol, XLogP of 8.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate is sourced from PubChem (CID 59160872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).