3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide

C28H32N6O4S3 — CID 74982508

IUPAC3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide
SMILESCOCC(C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)C(COC)c3ccccc3)s2)s1)c1ccccc1
InChIInChI=1S/C28H32N6O4S3/c1-37-17-21(19-9-5-3-6-10-19)25(35)29-27-33-31-23(40-27)13-15-39-16-14-24-32-34-28(41-24)30-26(36)22(18-38-2)20-11-7-4-8-12-20/h3-12,21-22H,13-18H2,1-2H3,(H,29,33,35)(H,30,34,36)
InChIKeyHEWJEDOXMDLBMZ-UHFFFAOYSA-N
MW612.80 g/mol
LogP4.65
Rot. Bonds16

About 3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide

3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide (PubChem CID 74982508) has the molecular formula C28H32N6O4S3 and a molecular weight of 612.80 g/mol. Its IUPAC name is 3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide.

Molecular Properties

Compound Name3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide
PubChem CID74982508
Molecular FormulaC28H32N6O4S3
Molecular Weight612.80 g/mol
Exact Mass612.16
IUPAC Name3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide
SMILESCOCC(C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)C(COC)c3ccccc3)s2)s1)c1ccccc1
InChIInChI=1S/C28H32N6O4S3/c1-37-17-21(19-9-5-3-6-10-19)25(35)29-27-33-31-23(40-27)13-15-39-16-14-24-32-34-28(41-24)30-26(36)22(18-38-2)20-11-7-4-8-12-20/h3-12,21-22H,13-18H2,1-2H3,(H,29,33,35)(H,30,34,36)
InChIKeyHEWJEDOXMDLBMZ-UHFFFAOYSA-N
XLogP4.65
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.80
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide?
The IUPAC name of 3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide (CID 74982508) is 3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide.
What is the SMILES notation for 3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide?
The canonical SMILES for 3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide is COCC(C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)C(COC)c3ccccc3)s2)s1)c1ccccc1.
What is the InChIKey of 3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide?
The InChIKey is HEWJEDOXMDLBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4S3/c1-37-17-21(19-9-5-3-6-10-19)25(35)29-27-33-31-23(40-27)13-15-39-16-14-24-32-34-28(41-24)30-26(36)22(18-38-2)20-11-7-4-8-12-20/h3-12,21-22H,13-18H2,1-2H3,(H,29,33,35)(H,30,34,36).
What are the key properties of 3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide?
3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide has a molecular weight of 612.80 g/mol, XLogP of 4.65, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide is sourced from PubChem (CID 74982508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).