N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide

C24H34N6OS — CID 509362

About N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide

N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide (PubChem CID 509362) has the molecular formula C24H34N6OS and a molecular weight of 454.64 g/mol. Its IUPAC name is N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide
• PubChem CID: 509362
• Molecular Formula: C24H34N6OS
• Molecular Weight: 454.64 g/mol
• Exact Mass: 454.25
• IUPAC Name: N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide
• SMILES: CC(C)c1cc(C(C)C)c(C(=O)Nc2nnc(NCCCn3ccnc3)s2)c(C(C)C)c1
• InChI: InChI=1S/C24H34N6OS/c1-15(2)18-12-19(16(3)4)21(20(13-18)17(5)6)22(31)27-24-29-28-23(32-24)26-8-7-10-30-11-9-25-14-30/h9,11-17H,7-8,10H2,1-6H3,(H,26,28)(H,27,29,31)
• InChIKey: PREDBQUMSXIEEJ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.64
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide?

The IUPAC name of N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide (CID 509362) is N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide.

What is the SMILES notation for N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide?

The canonical SMILES for N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide is CC(C)c1cc(C(C)C)c(C(=O)Nc2nnc(NCCCn3ccnc3)s2)c(C(C)C)c1.

What is the InChIKey of N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide?

The InChIKey is PREDBQUMSXIEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6OS/c1-15(2)18-12-19(16(3)4)21(20(13-18)17(5)6)22(31)27-24-29-28-23(32-24)26-8-7-10-30-11-9-25-14-30/h9,11-17H,7-8,10H2,1-6H3,(H,26,28)(H,27,29,31).

What are the key properties of N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide?

N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide has a molecular weight of 454.64 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide is sourced from PubChem (CID 509362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).