N-[1-(3-methoxyphenyl)ethyl]-5-[4-[5-[1-(3-methoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-amine

C26H32N6O2S2 — CID 74767869

About N-[1-(3-methoxyphenyl)ethyl]-5-[4-[5-[1-(3-methoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-amine

N-[1-(3-methoxyphenyl)ethyl]-5-[4-[5-[1-(3-methoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-amine (PubChem CID 74767869) has the molecular formula C26H32N6O2S2 and a molecular weight of 524.72 g/mol. Its IUPAC name is N-[1-(3-methoxyphenyl)ethyl]-5-[4-[5-[1-(3-methoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: N-[1-(3-methoxyphenyl)ethyl]-5-[4-[5-[1-(3-methoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 74767869
• Molecular Formula: C26H32N6O2S2
• Molecular Weight: 524.72 g/mol
• Exact Mass: 524.20
• IUPAC Name: N-[1-(3-methoxyphenyl)ethyl]-5-[4-[5-[1-(3-methoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-amine
• SMILES: COc1cccc(C(C)Nc2nnc(CCCCc3nnc(NC(C)c4cccc(OC)c4)s3)s2)c1
• InChI: InChI=1S/C26H32N6O2S2/c1-17(19-9-7-11-21(15-19)33-3)27-25-31-29-23(35-25)13-5-6-14-24-30-32-26(36-24)28-18(2)20-10-8-12-22(16-20)34-4/h7-12,15-18H,5-6,13-14H2,1-4H3,(H,27,31)(H,28,32)
• InChIKey: URDTVRUUMNSQNG-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 94.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.72
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxyphenyl)ethyl]-5-[4-[5-[1-(3-methoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-amine?

The IUPAC name of N-[1-(3-methoxyphenyl)ethyl]-5-[4-[5-[1-(3-methoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-amine (CID 74767869) is N-[1-(3-methoxyphenyl)ethyl]-5-[4-[5-[1-(3-methoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-amine.

What is the SMILES notation for N-[1-(3-methoxyphenyl)ethyl]-5-[4-[5-[1-(3-methoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-amine?

The canonical SMILES for N-[1-(3-methoxyphenyl)ethyl]-5-[4-[5-[1-(3-methoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-amine is COc1cccc(C(C)Nc2nnc(CCCCc3nnc(NC(C)c4cccc(OC)c4)s3)s2)c1.

What is the InChIKey of N-[1-(3-methoxyphenyl)ethyl]-5-[4-[5-[1-(3-methoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-amine?

The InChIKey is URDTVRUUMNSQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2S2/c1-17(19-9-7-11-21(15-19)33-3)27-25-31-29-23(35-25)13-5-6-14-24-30-32-26(36-24)28-18(2)20-10-8-12-22(16-20)34-4/h7-12,15-18H,5-6,13-14H2,1-4H3,(H,27,31)(H,28,32).

What are the key properties of N-[1-(3-methoxyphenyl)ethyl]-5-[4-[5-[1-(3-methoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-amine?

N-[1-(3-methoxyphenyl)ethyl]-5-[4-[5-[1-(3-methoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 524.72 g/mol, XLogP of 6.32, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-methoxyphenyl)ethyl]-5-[4-[5-[1-(3-methoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 74767869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).