(E)-N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide

C34H48N4OS — CID 6478792

IUPAC(E)-N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)Nc1nnc(NCC(c2ccccc2)c2ccccc2)s1
InChIInChI=1S/C34H48N4OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-32(39)36-34-38-37-33(40-34)35-28-31(29-23-18-16-19-24-29)30-25-20-17-21-26-30/h9-10,16-21,23-26,31H,2-8,11-15,22,27-28H2,1H3,(H,35,37)(H,36,38,39)/b10-9+
InChIKeyLXRPYWWVJGGQMP-MDZDMXLPSA-N
MW560.85 g/mol
LogP9.76
Rot. Bonds21

About (E)-N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide

(E)-N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide (PubChem CID 6478792) has the molecular formula C34H48N4OS and a molecular weight of 560.85 g/mol. Its IUPAC name is (E)-N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide.

Molecular Properties

Compound Name(E)-N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide
PubChem CID6478792
Molecular FormulaC34H48N4OS
Molecular Weight560.85 g/mol
Exact Mass560.35
IUPAC Name(E)-N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)Nc1nnc(NCC(c2ccccc2)c2ccccc2)s1
InChIInChI=1S/C34H48N4OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-32(39)36-34-38-37-33(40-34)35-28-31(29-23-18-16-19-24-29)30-25-20-17-21-26-30/h9-10,16-21,23-26,31H,2-8,11-15,22,27-28H2,1H3,(H,35,37)(H,36,38,39)/b10-9+
InChIKeyLXRPYWWVJGGQMP-MDZDMXLPSA-N
XLogP9.76
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.85
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide 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 (E)-N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide?
The IUPAC name of (E)-N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide (CID 6478792) is (E)-N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide.
What is the SMILES notation for (E)-N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide?
The canonical SMILES for (E)-N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)Nc1nnc(NCC(c2ccccc2)c2ccccc2)s1.
What is the InChIKey of (E)-N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide?
The InChIKey is LXRPYWWVJGGQMP-MDZDMXLPSA-N. The full InChI is InChI=1S/C34H48N4OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-32(39)36-34-38-37-33(40-34)35-28-31(29-23-18-16-19-24-29)30-25-20-17-21-26-30/h9-10,16-21,23-26,31H,2-8,11-15,22,27-28H2,1H3,(H,35,37)(H,36,38,39)/b10-9+.
What are the key properties of (E)-N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide?
(E)-N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide has a molecular weight of 560.85 g/mol, XLogP of 9.76, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide is sourced from PubChem (CID 6478792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).