N-[5-[5-[5-[(3-benzyloxiran-2-yl)amino]-1,3,4-thiadiazol-2-yl]hexan-2-yl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

C27H30N6O2S2 — CID 139499380

About N-[5-[5-[5-[(3-benzyloxiran-2-yl)amino]-1,3,4-thiadiazol-2-yl]hexan-2-yl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

N-[5-[5-[5-[(3-benzyloxiran-2-yl)amino]-1,3,4-thiadiazol-2-yl]hexan-2-yl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 139499380) has the molecular formula C27H30N6O2S2 and a molecular weight of 534.71 g/mol. Its IUPAC name is N-[5-[5-[5-[(3-benzyloxiran-2-yl)amino]-1,3,4-thiadiazol-2-yl]hexan-2-yl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[5-[5-[(3-benzyloxiran-2-yl)amino]-1,3,4-thiadiazol-2-yl]hexan-2-yl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• PubChem CID: 139499380
• Molecular Formula: C27H30N6O2S2
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.19
• IUPAC Name: N-[5-[5-[5-[(3-benzyloxiran-2-yl)amino]-1,3,4-thiadiazol-2-yl]hexan-2-yl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• SMILES: CC(CCC(C)c1nnc(NC2OC2Cc2ccccc2)s1)c1nnc(NC(=O)Cc2ccccc2)s1
• InChI: InChI=1S/C27H30N6O2S2/c1-17(24-30-32-26(36-24)28-22(34)16-20-11-7-4-8-12-20)13-14-18(2)25-31-33-27(37-25)29-23-21(35-23)15-19-9-5-3-6-10-19/h3-12,17-18,21,23H,13-16H2,1-2H3,(H,29,33)(H,28,32,34)
• InChIKey: UIWXWTUGUFAHPF-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 105.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[5-[(3-benzyloxiran-2-yl)amino]-1,3,4-thiadiazol-2-yl]hexan-2-yl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The IUPAC name of N-[5-[5-[5-[(3-benzyloxiran-2-yl)amino]-1,3,4-thiadiazol-2-yl]hexan-2-yl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 139499380) is N-[5-[5-[5-[(3-benzyloxiran-2-yl)amino]-1,3,4-thiadiazol-2-yl]hexan-2-yl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

What is the SMILES notation for N-[5-[5-[5-[(3-benzyloxiran-2-yl)amino]-1,3,4-thiadiazol-2-yl]hexan-2-yl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The canonical SMILES for N-[5-[5-[5-[(3-benzyloxiran-2-yl)amino]-1,3,4-thiadiazol-2-yl]hexan-2-yl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is CC(CCC(C)c1nnc(NC2OC2Cc2ccccc2)s1)c1nnc(NC(=O)Cc2ccccc2)s1.

What is the InChIKey of N-[5-[5-[5-[(3-benzyloxiran-2-yl)amino]-1,3,4-thiadiazol-2-yl]hexan-2-yl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The InChIKey is UIWXWTUGUFAHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S2/c1-17(24-30-32-26(36-24)28-22(34)16-20-11-7-4-8-12-20)13-14-18(2)25-31-33-27(37-25)29-23-21(35-23)15-19-9-5-3-6-10-19/h3-12,17-18,21,23H,13-16H2,1-2H3,(H,29,33)(H,28,32,34).

What are the key properties of N-[5-[5-[5-[(3-benzyloxiran-2-yl)amino]-1,3,4-thiadiazol-2-yl]hexan-2-yl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

N-[5-[5-[5-[(3-benzyloxiran-2-yl)amino]-1,3,4-thiadiazol-2-yl]hexan-2-yl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 534.71 g/mol, XLogP of 5.64, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[5-[(3-benzyloxiran-2-yl)amino]-1,3,4-thiadiazol-2-yl]hexan-2-yl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 139499380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).