tert-butyl N-[2-[[5-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-imidazol-1-yl-4-pyridinyl]oxy]ethyl]carbamate

C20H25N7O4S2 — CID 176582052

About tert-butyl N-[2-[[5-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-imidazol-1-yl-4-pyridinyl]oxy]ethyl]carbamate

tert-butyl N-[2-[[5-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-imidazol-1-yl-4-pyridinyl]oxy]ethyl]carbamate (PubChem CID 176582052) has the molecular formula C20H25N7O4S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-imidazol-1-yl-4-pyridinyl]oxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-imidazol-1-yl-4-pyridinyl]oxy]ethyl]carbamate
• PubChem CID: 176582052
• Molecular Formula: C20H25N7O4S2
• Molecular Weight: 491.60 g/mol
• Exact Mass: 491.14
• IUPAC Name: tert-butyl N-[2-[[5-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-imidazol-1-yl-4-pyridinyl]oxy]ethyl]carbamate
• SMILES: CC(=O)Nc1nnc(SCc2cnc(-n3ccnc3)cc2OCCNC(=O)OC(C)(C)C)s1
• InChI: InChI=1S/C20H25N7O4S2/c1-13(28)24-17-25-26-19(33-17)32-11-14-10-23-16(27-7-5-21-12-27)9-15(14)30-8-6-22-18(29)31-20(2,3)4/h5,7,9-10,12H,6,8,11H2,1-4H3,(H,22,29)(H,24,25,28)
• InChIKey: STFOASNHMOBANN-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 133.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.60
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-imidazol-1-yl-4-pyridinyl]oxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-imidazol-1-yl-4-pyridinyl]oxy]ethyl]carbamate (CID 176582052) is tert-butyl N-[2-[[5-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-imidazol-1-yl-4-pyridinyl]oxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-imidazol-1-yl-4-pyridinyl]oxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-imidazol-1-yl-4-pyridinyl]oxy]ethyl]carbamate is CC(=O)Nc1nnc(SCc2cnc(-n3ccnc3)cc2OCCNC(=O)OC(C)(C)C)s1.

What is the InChIKey of tert-butyl N-[2-[[5-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-imidazol-1-yl-4-pyridinyl]oxy]ethyl]carbamate?

The InChIKey is STFOASNHMOBANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O4S2/c1-13(28)24-17-25-26-19(33-17)32-11-14-10-23-16(27-7-5-21-12-27)9-15(14)30-8-6-22-18(29)31-20(2,3)4/h5,7,9-10,12H,6,8,11H2,1-4H3,(H,22,29)(H,24,25,28).

What are the key properties of tert-butyl N-[2-[[5-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-imidazol-1-yl-4-pyridinyl]oxy]ethyl]carbamate?

tert-butyl N-[2-[[5-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-imidazol-1-yl-4-pyridinyl]oxy]ethyl]carbamate has a molecular weight of 491.60 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-imidazol-1-yl-4-pyridinyl]oxy]ethyl]carbamate is sourced from PubChem (CID 176582052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).