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

C22H28F3N5O2S — CID 11540301

IUPACN-heptyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCCCCNC(=O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C22H28F3N5O2S/c1-2-3-4-5-8-11-26-18(31)19-27-28-21(33-19)30-14-12-29(13-15-30)20(32)16-9-6-7-10-17(16)22(23,24)25/h6-7,9-10H,2-5,8,11-15H2,1H3,(H,26,31)
InChIKeyZLIURZHLSRLSNU-UHFFFAOYSA-N
MW483.56 g/mol
LogP4.22
Rot. Bonds9

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

N-heptyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 11540301) has the molecular formula C22H28F3N5O2S and a molecular weight of 483.56 g/mol. Its IUPAC name is N-heptyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-heptyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID11540301
Molecular FormulaC22H28F3N5O2S
Molecular Weight483.56 g/mol
Exact Mass483.19
IUPAC NameN-heptyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCCCCNC(=O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C22H28F3N5O2S/c1-2-3-4-5-8-11-26-18(31)19-27-28-21(33-19)30-14-12-29(13-15-30)20(32)16-9-6-7-10-17(16)22(23,24)25/h6-7,9-10H,2-5,8,11-15H2,1H3,(H,26,31)
InChIKeyZLIURZHLSRLSNU-UHFFFAOYSA-N
XLogP4.22
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 54.22
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-heptyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-heptyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide (CID 11540301) is N-heptyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-heptyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-heptyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide is CCCCCCCNC(=O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1.
What is the InChIKey of N-heptyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ZLIURZHLSRLSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O2S/c1-2-3-4-5-8-11-26-18(31)19-27-28-21(33-19)30-14-12-29(13-15-30)20(32)16-9-6-7-10-17(16)22(23,24)25/h6-7,9-10H,2-5,8,11-15H2,1H3,(H,26,31).
What are the key properties of N-heptyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
N-heptyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 483.56 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 11540301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).