4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

C20H18F3N5O2S — CID 44562095

IUPAC4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1OC(F)(F)F)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C20H18F3N5O2S/c21-20(22,23)30-16-9-5-4-8-15(16)24-18(29)27-10-12-28(13-11-27)19-25-17(26-31-19)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,24,29)
InChIKeySLTDOTFVZQLNGO-UHFFFAOYSA-N
MW449.46 g/mol
LogP4.46
Rot. Bonds4

About 4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 44562095) has the molecular formula C20H18F3N5O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is 4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID44562095
Molecular FormulaC20H18F3N5O2S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Name4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1OC(F)(F)F)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C20H18F3N5O2S/c21-20(22,23)30-16-9-5-4-8-15(16)24-18(29)27-10-12-28(13-11-27)19-25-17(26-31-19)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,24,29)
InChIKeySLTDOTFVZQLNGO-UHFFFAOYSA-N
XLogP4.46
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (CID 44562095) is 4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is O=C(Nc1ccccc1OC(F)(F)F)N1CCN(c2nc(-c3ccccc3)ns2)CC1.
What is the InChIKey of 4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is SLTDOTFVZQLNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2S/c21-20(22,23)30-16-9-5-4-8-15(16)24-18(29)27-10-12-28(13-11-27)19-25-17(26-31-19)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,24,29).
What are the key properties of 4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 449.46 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 44562095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).