(2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C17H20ClF3N4O2S2 — CID 26207283

About (2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 26207283) has the molecular formula C17H20ClF3N4O2S2 and a molecular weight of 468.95 g/mol. Its IUPAC name is (2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 26207283
• Molecular Formula: C17H20ClF3N4O2S2
• Molecular Weight: 468.95 g/mol
• Exact Mass: 468.07
• IUPAC Name: (2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: CCOCCCNc1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1
• InChI: InChI=1S/C17H20ClF3N4O2S2/c1-3-27-8-4-7-22-15-24-25-16(29-15)28-10(2)14(26)23-11-5-6-13(18)12(9-11)17(19,20)21/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,22,24)(H,23,26)/t10-/m1/s1
• InChIKey: PERNYVRGJTYDKA-SNVBAGLBSA-N
• XLogP: 5.17
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.95
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The IUPAC name of (2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 26207283) is (2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

What is the SMILES notation for (2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The canonical SMILES for (2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CCOCCCNc1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.

What is the InChIKey of (2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The InChIKey is PERNYVRGJTYDKA-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H20ClF3N4O2S2/c1-3-27-8-4-7-22-15-24-25-16(29-15)28-10(2)14(26)23-11-5-6-13(18)12(9-11)17(19,20)21/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,22,24)(H,23,26)/t10-/m1/s1.

What are the key properties of (2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

(2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 468.95 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 26207283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).