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

C21H26F3N5O2S — CID 11612494

IUPACN-hexyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCCCNC(=O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C21H26F3N5O2S/c1-2-3-4-7-10-25-17(30)18-26-27-20(32-18)29-13-11-28(12-14-29)19(31)15-8-5-6-9-16(15)21(22,23)24/h5-6,8-9H,2-4,7,10-14H2,1H3,(H,25,30)
InChIKeyXEZOVIDVUOSZTF-UHFFFAOYSA-N
MW469.53 g/mol
LogP3.83
Rot. Bonds8

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

N-hexyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 11612494) has the molecular formula C21H26F3N5O2S and a molecular weight of 469.53 g/mol. Its IUPAC name is N-hexyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-hexyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID11612494
Molecular FormulaC21H26F3N5O2S
Molecular Weight469.53 g/mol
Exact Mass469.18
IUPAC NameN-hexyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCCCNC(=O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C21H26F3N5O2S/c1-2-3-4-7-10-25-17(30)18-26-27-20(32-18)29-13-11-28(12-14-29)19(31)15-8-5-6-9-16(15)21(22,23)24/h5-6,8-9H,2-4,7,10-14H2,1H3,(H,25,30)
InChIKeyXEZOVIDVUOSZTF-UHFFFAOYSA-N
XLogP3.83
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hexyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-hexyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide (CID 11612494) is N-hexyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-hexyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-hexyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide is CCCCCCNC(=O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1.
What is the InChIKey of N-hexyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XEZOVIDVUOSZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O2S/c1-2-3-4-7-10-25-17(30)18-26-27-20(32-18)29-13-11-28(12-14-29)19(31)15-8-5-6-9-16(15)21(22,23)24/h5-6,8-9H,2-4,7,10-14H2,1H3,(H,25,30).
What are the key properties of N-hexyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
N-hexyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 469.53 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 11612494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).