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

C21H26F3N5O2S — CID 11612495

IUPACN-(3,3-dimethylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)(C)CCNC(=O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C21H26F3N5O2S/c1-20(2,3)8-9-25-16(30)17-26-27-19(32-17)29-12-10-28(11-13-29)18(31)14-6-4-5-7-15(14)21(22,23)24/h4-7H,8-13H2,1-3H3,(H,25,30)
InChIKeyINZHQJAUPAJAMC-UHFFFAOYSA-N
MW469.53 g/mol
LogP3.69
Rot. Bonds5

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

N-(3,3-dimethylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 11612495) has the molecular formula C21H26F3N5O2S and a molecular weight of 469.53 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID11612495
Molecular FormulaC21H26F3N5O2S
Molecular Weight469.53 g/mol
Exact Mass469.18
IUPAC NameN-(3,3-dimethylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)(C)CCNC(=O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C21H26F3N5O2S/c1-20(2,3)8-9-25-16(30)17-26-27-19(32-17)29-12-10-28(11-13-29)18(31)14-6-4-5-7-15(14)21(22,23)24/h4-7H,8-13H2,1-3H3,(H,25,30)
InChIKeyINZHQJAUPAJAMC-UHFFFAOYSA-N
XLogP3.69
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3,3-dimethylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide (CID 11612495) is N-(3,3-dimethylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide is CC(C)(C)CCNC(=O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1.
What is the InChIKey of N-(3,3-dimethylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is INZHQJAUPAJAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O2S/c1-20(2,3)8-9-25-16(30)17-26-27-19(32-17)29-12-10-28(11-13-29)18(31)14-6-4-5-7-15(14)21(22,23)24/h4-7H,8-13H2,1-3H3,(H,25,30).
What are the key properties of N-(3,3-dimethylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3,3-dimethylbutyl)-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 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 11612495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).