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

C20H23F3N4O3S — CID 174538489

IUPACpentyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCCCCOC(=O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C20H23F3N4O3S/c1-2-3-6-13-30-18(29)16-24-25-19(31-16)27-11-9-26(10-12-27)17(28)14-7-4-5-8-15(14)20(21,22)23/h4-5,7-8H,2-3,6,9-13H2,1H3
InChIKeyZMMABBSUAHEZQS-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.87
Rot. Bonds7

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

pentyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 174538489) has the molecular formula C20H23F3N4O3S and a molecular weight of 456.49 g/mol. Its IUPAC name is pentyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namepentyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate
PubChem CID174538489
Molecular FormulaC20H23F3N4O3S
Molecular Weight456.49 g/mol
Exact Mass456.14
IUPAC Namepentyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCCCCOC(=O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C20H23F3N4O3S/c1-2-3-6-13-30-18(29)16-24-25-19(31-16)27-11-9-26(10-12-27)17(28)14-7-4-5-8-15(14)20(21,22)23/h4-5,7-8H,2-3,6,9-13H2,1H3
InChIKeyZMMABBSUAHEZQS-UHFFFAOYSA-N
XLogP3.87
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylic acid
CID 66584270
5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
CID 11653888
butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569491
decyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91726527
butyl N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]carbamate
CID 66849865
hexanamide;6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 174505043
N-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 11698083
[4-(1,3,4-thiadiazol-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 11559214
N-heptyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 67012400
2-[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl]hexanamide
CID 157293005
2-butyl-4-methyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione
CID 44621539
[4-(2-pentyl-3H-benzimidazol-5-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 11510565

Frequently Asked Questions

What is the IUPAC name of pentyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of pentyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate (CID 174538489) is pentyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for pentyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for pentyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate is CCCCCOC(=O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1.
What is the InChIKey of pentyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is ZMMABBSUAHEZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3S/c1-2-3-6-13-30-18(29)16-24-25-19(31-16)27-11-9-26(10-12-27)17(28)14-7-4-5-8-15(14)20(21,22)23/h4-5,7-8H,2-3,6,9-13H2,1H3.
What are the key properties of pentyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate?
pentyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 456.49 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 174538489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).