N-pentyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide

C20H24F3N5O2S — CID 11633885

IUPACN-pentyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCCNC(=O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C20H24F3N5O2S/c1-2-3-6-9-24-16(29)17-25-26-19(31-17)28-12-10-27(11-13-28)18(30)14-7-4-5-8-15(14)20(21,22)23/h4-5,7-8H,2-3,6,9-13H2,1H3,(H,24,29)
InChIKeyHNWFOZVENMGHCT-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.44
Rot. Bonds7

About N-pentyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide

N-pentyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 11633885) has the molecular formula C20H24F3N5O2S and a molecular weight of 455.51 g/mol. Its IUPAC name is N-pentyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-pentyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID11633885
Molecular FormulaC20H24F3N5O2S
Molecular Weight455.51 g/mol
Exact Mass455.16
IUPAC NameN-pentyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCCNC(=O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C20H24F3N5O2S/c1-2-3-6-9-24-16(29)17-25-26-19(31-17)28-12-10-27(11-13-28)18(30)14-7-4-5-8-15(14)20(21,22)23/h4-5,7-8H,2-3,6,9-13H2,1H3,(H,24,29)
InChIKeyHNWFOZVENMGHCT-UHFFFAOYSA-N
XLogP3.44
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-pentyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-pentyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-pentyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide (CID 11633885) is N-pentyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-pentyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-pentyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide is CCCCCNC(=O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1.
What is the InChIKey of N-pentyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is HNWFOZVENMGHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2S/c1-2-3-6-9-24-16(29)17-25-26-19(31-17)28-12-10-27(11-13-28)18(30)14-7-4-5-8-15(14)20(21,22)23/h4-5,7-8H,2-3,6,9-13H2,1H3,(H,24,29).
What are the key properties of N-pentyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
N-pentyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 455.51 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 11633885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).