N-[5-[4-[5-[acetyl(methyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(methylaminomethyl)phenyl]acetamide

C21H27N7O2S2 — CID 134302502

About N-[5-[4-[5-[acetyl(methyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(methylaminomethyl)phenyl]acetamide

N-[5-[4-[5-[acetyl(methyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(methylaminomethyl)phenyl]acetamide (PubChem CID 134302502) has the molecular formula C21H27N7O2S2 and a molecular weight of 473.63 g/mol. Its IUPAC name is N-[5-[4-[5-[acetyl(methyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(methylaminomethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[4-[5-[acetyl(methyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(methylaminomethyl)phenyl]acetamide
• PubChem CID: 134302502
• Molecular Formula: C21H27N7O2S2
• Molecular Weight: 473.63 g/mol
• Exact Mass: 473.17
• IUPAC Name: N-[5-[4-[5-[acetyl(methyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(methylaminomethyl)phenyl]acetamide
• SMILES: CNCc1cccc(CC(=O)Nc2nnc(CCCCc3nnc(N(C)C(C)=O)s3)s2)c1
• InChI: InChI=1S/C21H27N7O2S2/c1-14(29)28(3)21-27-25-19(32-21)10-5-4-9-18-24-26-20(31-18)23-17(30)12-15-7-6-8-16(11-15)13-22-2/h6-8,11,22H,4-5,9-10,12-13H2,1-3H3,(H,23,26,30)
• InChIKey: GDDLGJGDNWRHFG-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 113.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.63
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[5-[acetyl(methyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(methylaminomethyl)phenyl]acetamide?

The IUPAC name of N-[5-[4-[5-[acetyl(methyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(methylaminomethyl)phenyl]acetamide (CID 134302502) is N-[5-[4-[5-[acetyl(methyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(methylaminomethyl)phenyl]acetamide.

What is the SMILES notation for N-[5-[4-[5-[acetyl(methyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(methylaminomethyl)phenyl]acetamide?

The canonical SMILES for N-[5-[4-[5-[acetyl(methyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(methylaminomethyl)phenyl]acetamide is CNCc1cccc(CC(=O)Nc2nnc(CCCCc3nnc(N(C)C(C)=O)s3)s2)c1.

What is the InChIKey of N-[5-[4-[5-[acetyl(methyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(methylaminomethyl)phenyl]acetamide?

The InChIKey is GDDLGJGDNWRHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2S2/c1-14(29)28(3)21-27-25-19(32-21)10-5-4-9-18-24-26-20(31-18)23-17(30)12-15-7-6-8-16(11-15)13-22-2/h6-8,11,22H,4-5,9-10,12-13H2,1-3H3,(H,23,26,30).

What are the key properties of N-[5-[4-[5-[acetyl(methyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(methylaminomethyl)phenyl]acetamide?

N-[5-[4-[5-[acetyl(methyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(methylaminomethyl)phenyl]acetamide has a molecular weight of 473.63 g/mol, XLogP of 2.84, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[5-[acetyl(methyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(methylaminomethyl)phenyl]acetamide is sourced from PubChem (CID 134302502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).