tert-butyl N-[5-isoquinolin-6-yl-4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate

C35H36F3N5O5S — CID 76571327

IUPACtert-butyl N-[5-isoquinolin-6-yl-4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(C(F)(F)F)cc1)CN(C(=O)OC(C)(C)C)c1nc(-c2cnco2)c(-c2ccc3cnccc3c2)s1
InChIInChI=1S/C35H36F3N5O5S/c1-33(2,3)47-31(44)41-26(15-21-7-11-25(12-8-21)35(36,37)38)19-43(32(45)48-34(4,5)6)30-42-28(27-18-40-20-46-27)29(49-30)23-9-10-24-17-39-14-13-22(24)16-23/h7-14,16-18,20,26H,15,19H2,1-6H3,(H,41,44)
InChIKeyCUBUKSVSDLBNNE-UHFFFAOYSA-N
MW695.76 g/mol
LogP8.91
Rot. Bonds8

About tert-butyl N-[5-isoquinolin-6-yl-4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate

tert-butyl N-[5-isoquinolin-6-yl-4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate (PubChem CID 76571327) has the molecular formula C35H36F3N5O5S and a molecular weight of 695.76 g/mol. Its IUPAC name is tert-butyl N-[5-isoquinolin-6-yl-4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-isoquinolin-6-yl-4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate
PubChem CID76571327
Molecular FormulaC35H36F3N5O5S
Molecular Weight695.76 g/mol
Exact Mass695.24
IUPAC Nametert-butyl N-[5-isoquinolin-6-yl-4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(C(F)(F)F)cc1)CN(C(=O)OC(C)(C)C)c1nc(-c2cnco2)c(-c2ccc3cnccc3c2)s1
InChIInChI=1S/C35H36F3N5O5S/c1-33(2,3)47-31(44)41-26(15-21-7-11-25(12-8-21)35(36,37)38)19-43(32(45)48-34(4,5)6)30-42-28(27-18-40-20-46-27)29(49-30)23-9-10-24-17-39-14-13-22(24)16-23/h7-14,16-18,20,26H,15,19H2,1-6H3,(H,41,44)
InChIKeyCUBUKSVSDLBNNE-UHFFFAOYSA-N
XLogP8.91
TPSA119.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.76
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[5-isoquinolin-6-yl-4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-isoquinolin-6-yl-4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[5-isoquinolin-6-yl-4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate (CID 76571327) is tert-butyl N-[5-isoquinolin-6-yl-4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-isoquinolin-6-yl-4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[5-isoquinolin-6-yl-4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(C(F)(F)F)cc1)CN(C(=O)OC(C)(C)C)c1nc(-c2cnco2)c(-c2ccc3cnccc3c2)s1.
What is the InChIKey of tert-butyl N-[5-isoquinolin-6-yl-4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate?
The InChIKey is CUBUKSVSDLBNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N5O5S/c1-33(2,3)47-31(44)41-26(15-21-7-11-25(12-8-21)35(36,37)38)19-43(32(45)48-34(4,5)6)30-42-28(27-18-40-20-46-27)29(49-30)23-9-10-24-17-39-14-13-22(24)16-23/h7-14,16-18,20,26H,15,19H2,1-6H3,(H,41,44).
What are the key properties of tert-butyl N-[5-isoquinolin-6-yl-4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate?
tert-butyl N-[5-isoquinolin-6-yl-4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate has a molecular weight of 695.76 g/mol, XLogP of 8.91, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-isoquinolin-6-yl-4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate is sourced from PubChem (CID 76571327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).