1-ethyl-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H18F3N5OS — CID 86896503

IUPAC1-ethyl-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCn1ncc(C(=O)Nc2nnc(C(C)(C)c3ccccc3)s2)c1C(F)(F)F
InChIInChI=1S/C18H18F3N5OS/c1-4-26-13(18(19,20)21)12(10-22-26)14(27)23-16-25-24-15(28-16)17(2,3)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3,(H,23,25,27)
InChIKeyUSFRLELTKYEPMF-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.35
Rot. Bonds5

About 1-ethyl-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-ethyl-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86896503) has the molecular formula C18H18F3N5OS and a molecular weight of 409.44 g/mol. Its IUPAC name is 1-ethyl-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86896503
Molecular FormulaC18H18F3N5OS
Molecular Weight409.44 g/mol
Exact Mass409.12
IUPAC Name1-ethyl-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCn1ncc(C(=O)Nc2nnc(C(C)(C)c3ccccc3)s2)c1C(F)(F)F
InChIInChI=1S/C18H18F3N5OS/c1-4-26-13(18(19,20)21)12(10-22-26)14(27)23-16-25-24-15(28-16)17(2,3)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3,(H,23,25,27)
InChIKeyUSFRLELTKYEPMF-UHFFFAOYSA-N
XLogP4.35
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-ethyl-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 86896503) is 1-ethyl-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-ethyl-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-ethyl-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CCn1ncc(C(=O)Nc2nnc(C(C)(C)c3ccccc3)s2)c1C(F)(F)F.
What is the InChIKey of 1-ethyl-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is USFRLELTKYEPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5OS/c1-4-26-13(18(19,20)21)12(10-22-26)14(27)23-16-25-24-15(28-16)17(2,3)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3,(H,23,25,27).
What are the key properties of 1-ethyl-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-ethyl-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 409.44 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86896503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).