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

C23H26N8O2S2 — CID 123521404

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

2-(2-methyl-2,3-dihydropyridin-3-yl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 123521404) has the molecular formula C23H26N8O2S2 and a molecular weight of 510.65 g/mol. Its IUPAC name is 2-(2-methyl-2,3-dihydropyridin-3-yl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2-methyl-2,3-dihydropyridin-3-yl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 123521404
• Molecular Formula: C23H26N8O2S2
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.16
• IUPAC Name: 2-(2-methyl-2,3-dihydropyridin-3-yl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: CC1N=CC=CC1CC(=O)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccnc3)s2)s1
• InChI: InChI=1S/C23H26N8O2S2/c1-15-17(7-5-11-25-15)13-19(33)27-23-31-29-21(35-23)9-3-2-8-20-28-30-22(34-20)26-18(32)12-16-6-4-10-24-14-16/h4-7,10-11,14-15,17H,2-3,8-9,12-13H2,1H3,(H,26,30,32)(H,27,31,33)
• InChIKey: KGDAFMDEHAOPAC-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 135.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	3.51
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-(2-methyl-2,3-dihydropyridin-3-yl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(2-methyl-2,3-dihydropyridin-3-yl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 123521404) is 2-(2-methyl-2,3-dihydropyridin-3-yl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

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

The canonical SMILES for 2-(2-methyl-2,3-dihydropyridin-3-yl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is CC1N=CC=CC1CC(=O)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccnc3)s2)s1.

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

The InChIKey is KGDAFMDEHAOPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2S2/c1-15-17(7-5-11-25-15)13-19(33)27-23-31-29-21(35-23)9-3-2-8-20-28-30-22(34-20)26-18(32)12-16-6-4-10-24-14-16/h4-7,10-11,14-15,17H,2-3,8-9,12-13H2,1H3,(H,26,30,32)(H,27,31,33).

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

2-(2-methyl-2,3-dihydropyridin-3-yl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 510.65 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methyl-2,3-dihydropyridin-3-yl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 123521404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).