3-methyl-N-[5-[4-[5-(4-methylpentan-2-ylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide

C19H32N6OS2 — CID 139491792

About 3-methyl-N-[5-[4-[5-(4-methylpentan-2-ylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide

3-methyl-N-[5-[4-[5-(4-methylpentan-2-ylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 139491792) has the molecular formula C19H32N6OS2 and a molecular weight of 424.64 g/mol. Its IUPAC name is 3-methyl-N-[5-[4-[5-(4-methylpentan-2-ylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[5-[4-[5-(4-methylpentan-2-ylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide
• PubChem CID: 139491792
• Molecular Formula: C19H32N6OS2
• Molecular Weight: 424.64 g/mol
• Exact Mass: 424.21
• IUPAC Name: 3-methyl-N-[5-[4-[5-(4-methylpentan-2-ylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide
• SMILES: CC(C)CC(=O)Nc1nnc(CCCCc2nnc(NC(C)CC(C)C)s2)s1
• InChI: InChI=1S/C19H32N6OS2/c1-12(2)10-14(5)20-18-24-22-16(27-18)8-6-7-9-17-23-25-19(28-17)21-15(26)11-13(3)4/h12-14H,6-11H2,1-5H3,(H,20,24)(H,21,25,26)
• InChIKey: XDGNMFBZYUQHPL-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 92.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.64
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[4-[5-(4-methylpentan-2-ylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide?

The IUPAC name of 3-methyl-N-[5-[4-[5-(4-methylpentan-2-ylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide (CID 139491792) is 3-methyl-N-[5-[4-[5-(4-methylpentan-2-ylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide.

What is the SMILES notation for 3-methyl-N-[5-[4-[5-(4-methylpentan-2-ylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide?

The canonical SMILES for 3-methyl-N-[5-[4-[5-(4-methylpentan-2-ylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide is CC(C)CC(=O)Nc1nnc(CCCCc2nnc(NC(C)CC(C)C)s2)s1.

What is the InChIKey of 3-methyl-N-[5-[4-[5-(4-methylpentan-2-ylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide?

The InChIKey is XDGNMFBZYUQHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6OS2/c1-12(2)10-14(5)20-18-24-22-16(27-18)8-6-7-9-17-23-25-19(28-17)21-15(26)11-13(3)4/h12-14H,6-11H2,1-5H3,(H,20,24)(H,21,25,26).

What are the key properties of 3-methyl-N-[5-[4-[5-(4-methylpentan-2-ylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide?

3-methyl-N-[5-[4-[5-(4-methylpentan-2-ylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 424.64 g/mol, XLogP of 4.79, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[5-[4-[5-(4-methylpentan-2-ylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 139491792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).