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

C21H24F3N5O2S — CID 11612447

IUPACN-(3-cyclopropylpropyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCCCC1CC1)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C21H24F3N5O2S/c22-21(23,24)16-6-2-1-5-15(16)19(31)28-10-12-29(13-11-28)20-27-26-18(32-20)17(30)25-9-3-4-14-7-8-14/h1-2,5-6,14H,3-4,7-13H2,(H,25,30)
InChIKeyXBYDSPFXPRTEIY-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.44
Rot. Bonds7

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

N-(3-cyclopropylpropyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 11612447) has the molecular formula C21H24F3N5O2S and a molecular weight of 467.52 g/mol. Its IUPAC name is N-(3-cyclopropylpropyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyclopropylpropyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID11612447
Molecular FormulaC21H24F3N5O2S
Molecular Weight467.52 g/mol
Exact Mass467.16
IUPAC NameN-(3-cyclopropylpropyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCCCC1CC1)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C21H24F3N5O2S/c22-21(23,24)16-6-2-1-5-15(16)19(31)28-10-12-29(13-11-28)20-27-26-18(32-20)17(30)25-9-3-4-14-7-8-14/h1-2,5-6,14H,3-4,7-13H2,(H,25,30)
InChIKeyXBYDSPFXPRTEIY-UHFFFAOYSA-N
XLogP3.44
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.44
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-(3-cyclopropylpropyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-cyclopropylpropyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide (CID 11612447) is N-(3-cyclopropylpropyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-cyclopropylpropyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-cyclopropylpropyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCCCC1CC1)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1.
What is the InChIKey of N-(3-cyclopropylpropyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XBYDSPFXPRTEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2S/c22-21(23,24)16-6-2-1-5-15(16)19(31)28-10-12-29(13-11-28)20-27-26-18(32-20)17(30)25-9-3-4-14-7-8-14/h1-2,5-6,14H,3-4,7-13H2,(H,25,30).
What are the key properties of N-(3-cyclopropylpropyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-cyclopropylpropyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 467.52 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-(3-cyclopropylpropyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 11612447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).