5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide

C23H23F3N4O2S — CID 71453648

IUPAC5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
SMILESO=C(CCCCc1nnc(NC(=O)Cc2ccccc2)s1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23F3N4O2S/c24-23(25,26)18-12-10-17(11-13-18)15-27-19(31)8-4-5-9-21-29-30-22(33-21)28-20(32)14-16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,14-15H2,(H,27,31)(H,28,30,32)
InChIKeyBCMHLYUXZQOELD-UHFFFAOYSA-N
MW476.52 g/mol
LogP4.77
Rot. Bonds10

About 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide

5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide (PubChem CID 71453648) has the molecular formula C23H23F3N4O2S and a molecular weight of 476.52 g/mol. Its IUPAC name is 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide.

Molecular Properties

Compound Name5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
PubChem CID71453648
Molecular FormulaC23H23F3N4O2S
Molecular Weight476.52 g/mol
Exact Mass476.15
IUPAC Name5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
SMILESO=C(CCCCc1nnc(NC(=O)Cc2ccccc2)s1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23F3N4O2S/c24-23(25,26)18-12-10-17(11-13-18)15-27-19(31)8-4-5-9-21-29-30-22(33-21)28-20(32)14-16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,14-15H2,(H,27,31)(H,28,30,32)
InChIKeyBCMHLYUXZQOELD-UHFFFAOYSA-N
XLogP4.77
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide 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 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide?
The IUPAC name of 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide (CID 71453648) is 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide.
What is the SMILES notation for 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide?
The canonical SMILES for 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide is O=C(CCCCc1nnc(NC(=O)Cc2ccccc2)s1)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide?
The InChIKey is BCMHLYUXZQOELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2S/c24-23(25,26)18-12-10-17(11-13-18)15-27-19(31)8-4-5-9-21-29-30-22(33-21)28-20(32)14-16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,14-15H2,(H,27,31)(H,28,30,32).
What are the key properties of 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide?
5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide has a molecular weight of 476.52 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide is sourced from PubChem (CID 71453648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).