2,4-dichloro-N-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide

C20H16Cl2F3N5O3S2 — CID 100762397

IUPAC2,4-dichloro-N-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H16Cl2F3N5O3S2/c21-13-4-5-15(16(22)11-13)17(31)26-18-27-28-19(34-18)35(32,33)30-8-6-29(7-9-30)14-3-1-2-12(10-14)20(23,24)25/h1-5,10-11H,6-9H2,(H,26,27,31)
InChIKeyVAONZWFDQVSTFL-UHFFFAOYSA-N
MW566.41 g/mol
LogP4.63
Rot. Bonds5

About 2,4-dichloro-N-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide

2,4-dichloro-N-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100762397) has the molecular formula C20H16Cl2F3N5O3S2 and a molecular weight of 566.41 g/mol. Its IUPAC name is 2,4-dichloro-N-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100762397
Molecular FormulaC20H16Cl2F3N5O3S2
Molecular Weight566.41 g/mol
Exact Mass565.00
IUPAC Name2,4-dichloro-N-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H16Cl2F3N5O3S2/c21-13-4-5-15(16(22)11-13)17(31)26-18-27-28-19(34-18)35(32,33)30-8-6-29(7-9-30)14-3-1-2-12(10-14)20(23,24)25/h1-5,10-11H,6-9H2,(H,26,27,31)
InChIKeyVAONZWFDQVSTFL-UHFFFAOYSA-N
XLogP4.63
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.41
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide (CID 100762397) is 2,4-dichloro-N-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is VAONZWFDQVSTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N5O3S2/c21-13-4-5-15(16(22)11-13)17(31)26-18-27-28-19(34-18)35(32,33)30-8-6-29(7-9-30)14-3-1-2-12(10-14)20(23,24)25/h1-5,10-11H,6-9H2,(H,26,27,31).
What are the key properties of 2,4-dichloro-N-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide?
2,4-dichloro-N-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 566.41 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100762397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).