[2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-ethylcarbamic acid

C21H17F3N4O3S — CID 138586506

IUPAC[2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C(Cc1ccc(C#N)cc1)c1nnc(-c2cccc(OC(F)(F)F)c2)s1
InChIInChI=1S/C21H17F3N4O3S/c1-2-28(20(29)30)17(10-13-6-8-14(12-25)9-7-13)19-27-26-18(32-19)15-4-3-5-16(11-15)31-21(22,23)24/h3-9,11,17H,2,10H2,1H3,(H,29,30)
InChIKeyPDQWHVWRWPOOSA-UHFFFAOYSA-N
MW462.45 g/mol
LogP5.26
Rot. Bonds7

About [2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-ethylcarbamic acid

[2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-ethylcarbamic acid (PubChem CID 138586506) has the molecular formula C21H17F3N4O3S and a molecular weight of 462.45 g/mol. Its IUPAC name is [2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-ethylcarbamic acid.

Molecular Properties

Compound Name[2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-ethylcarbamic acid
PubChem CID138586506
Molecular FormulaC21H17F3N4O3S
Molecular Weight462.45 g/mol
Exact Mass462.10
IUPAC Name[2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C(Cc1ccc(C#N)cc1)c1nnc(-c2cccc(OC(F)(F)F)c2)s1
InChIInChI=1S/C21H17F3N4O3S/c1-2-28(20(29)30)17(10-13-6-8-14(12-25)9-7-13)19-27-26-18(32-19)15-4-3-5-16(11-15)31-21(22,23)24/h3-9,11,17H,2,10H2,1H3,(H,29,30)
InChIKeyPDQWHVWRWPOOSA-UHFFFAOYSA-N
XLogP5.26
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.45
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-ethylcarbamic acid?
The IUPAC name of [2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-ethylcarbamic acid (CID 138586506) is [2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-ethylcarbamic acid.
What is the SMILES notation for [2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-ethylcarbamic acid?
The canonical SMILES for [2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-ethylcarbamic acid is CCN(C(=O)O)C(Cc1ccc(C#N)cc1)c1nnc(-c2cccc(OC(F)(F)F)c2)s1.
What is the InChIKey of [2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-ethylcarbamic acid?
The InChIKey is PDQWHVWRWPOOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3S/c1-2-28(20(29)30)17(10-13-6-8-14(12-25)9-7-13)19-27-26-18(32-19)15-4-3-5-16(11-15)31-21(22,23)24/h3-9,11,17H,2,10H2,1H3,(H,29,30).
What are the key properties of [2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-ethylcarbamic acid?
[2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-ethylcarbamic acid has a molecular weight of 462.45 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-ethylcarbamic acid is sourced from PubChem (CID 138586506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).