tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-N-ethylcarbamate

C25H25F3N4O3S — CID 138601474

IUPACtert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(C#N)cc1)c1nnc(-c2cccc(OC(F)(F)F)c2)s1
InChIInChI=1S/C25H25F3N4O3S/c1-5-32(23(33)35-24(2,3)4)20(13-16-9-11-17(15-29)12-10-16)22-31-30-21(36-22)18-7-6-8-19(14-18)34-25(26,27)28/h6-12,14,20H,5,13H2,1-4H3/t20-/m0/s1
InChIKeyRZKJTOIXVXVLEX-FQEVSTJZSA-N
MW518.56 g/mol
LogP6.52
Rot. Bonds7

About tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-N-ethylcarbamate

tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-N-ethylcarbamate (PubChem CID 138601474) has the molecular formula C25H25F3N4O3S and a molecular weight of 518.56 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-N-ethylcarbamate
PubChem CID138601474
Molecular FormulaC25H25F3N4O3S
Molecular Weight518.56 g/mol
Exact Mass518.16
IUPAC Nametert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(C#N)cc1)c1nnc(-c2cccc(OC(F)(F)F)c2)s1
InChIInChI=1S/C25H25F3N4O3S/c1-5-32(23(33)35-24(2,3)4)20(13-16-9-11-17(15-29)12-10-16)22-31-30-21(36-22)18-7-6-8-19(14-18)34-25(26,27)28/h6-12,14,20H,5,13H2,1-4H3/t20-/m0/s1
InChIKeyRZKJTOIXVXVLEX-FQEVSTJZSA-N
XLogP6.52
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-N-ethylcarbamate (CID 138601474) is tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(C#N)cc1)c1nnc(-c2cccc(OC(F)(F)F)c2)s1.
What is the InChIKey of tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-N-ethylcarbamate?
The InChIKey is RZKJTOIXVXVLEX-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25F3N4O3S/c1-5-32(23(33)35-24(2,3)4)20(13-16-9-11-17(15-29)12-10-16)22-31-30-21(36-22)18-7-6-8-19(14-18)34-25(26,27)28/h6-12,14,20H,5,13H2,1-4H3/t20-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-N-ethylcarbamate?
tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-N-ethylcarbamate has a molecular weight of 518.56 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 138601474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).