2-isoquinolin-5-yl-N-[5-[4-[5-[(2-isoquinolin-5-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

C30H26N8O2S2 — CID 91896713

About 2-isoquinolin-5-yl-N-[5-[4-[5-[(2-isoquinolin-5-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

2-isoquinolin-5-yl-N-[5-[4-[5-[(2-isoquinolin-5-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 91896713) has the molecular formula C30H26N8O2S2 and a molecular weight of 594.73 g/mol. Its IUPAC name is 2-isoquinolin-5-yl-N-[5-[4-[5-[(2-isoquinolin-5-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-isoquinolin-5-yl-N-[5-[4-[5-[(2-isoquinolin-5-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 91896713
• Molecular Formula: C30H26N8O2S2
• Molecular Weight: 594.73 g/mol
• Exact Mass: 594.16
• IUPAC Name: 2-isoquinolin-5-yl-N-[5-[4-[5-[(2-isoquinolin-5-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(Cc1cccc2cnccc12)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccc4cnccc34)s2)s1
• InChI: InChI=1S/C30H26N8O2S2/c39-25(15-19-5-3-7-21-17-31-13-11-23(19)21)33-29-37-35-27(41-29)9-1-2-10-28-36-38-30(42-28)34-26(40)16-20-6-4-8-22-18-32-14-12-24(20)22/h3-8,11-14,17-18H,1-2,9-10,15-16H2,(H,33,37,39)(H,34,38,40)
• InChIKey: QMOGUHKMXLJARZ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 135.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-isoquinolin-5-yl-N-[5-[4-[5-[(2-isoquinolin-5-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 91896713) is 2-isoquinolin-5-yl-N-[5-[4-[5-[(2-isoquinolin-5-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

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

The canonical SMILES for 2-isoquinolin-5-yl-N-[5-[4-[5-[(2-isoquinolin-5-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1cccc2cnccc12)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccc4cnccc34)s2)s1.

What is the InChIKey of 2-isoquinolin-5-yl-N-[5-[4-[5-[(2-isoquinolin-5-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is QMOGUHKMXLJARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N8O2S2/c39-25(15-19-5-3-7-21-17-31-13-11-23(19)21)33-29-37-35-27(41-29)9-1-2-10-28-36-38-30(42-28)34-26(40)16-20-6-4-8-22-18-32-14-12-24(20)22/h3-8,11-14,17-18H,1-2,9-10,15-16H2,(H,33,37,39)(H,34,38,40).

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

2-isoquinolin-5-yl-N-[5-[4-[5-[(2-isoquinolin-5-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 594.73 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-isoquinolin-5-yl-N-[5-[4-[5-[(2-isoquinolin-5-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 91896713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).