5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-N-[(1S)-4-methyl-5-(2-prop-2-enoxyacetyl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C29H26N8O5 — CID 143346351

About 5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-N-[(1S)-4-methyl-5-(2-prop-2-enoxyacetyl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-N-[(1S)-4-methyl-5-(2-prop-2-enoxyacetyl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 143346351) has the molecular formula C29H26N8O5 and a molecular weight of 566.58 g/mol. Its IUPAC name is 5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-N-[(1S)-4-methyl-5-(2-prop-2-enoxyacetyl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-N-[(1S)-4-methyl-5-(2-prop-2-enoxyacetyl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 143346351
• Molecular Formula: C29H26N8O5
• Molecular Weight: 566.58 g/mol
• Exact Mass: 566.20
• IUPAC Name: 5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-N-[(1S)-4-methyl-5-(2-prop-2-enoxyacetyl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: C=CCOCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3nonc3c2)nc2ncnn12
• InChI: InChI=1S/C29H26N8O5/c1-3-10-41-14-26(38)19-5-6-20-18(16(19)2)7-9-21(20)33-28(40)25-12-24(34-29-31-15-32-37(25)29)27(39)30-13-17-4-8-22-23(11-17)36-42-35-22/h3-6,8,11-12,15,21H,1,7,9-10,13-14H2,2H3,(H,30,39)(H,33,40)/t21-/m0/s1
• InChIKey: CVNCROJHHXJXAV-NRFANRHFSA-N
• XLogP: 2.70
• TPSA: 166.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.58
LogP ≤ 5	2.70
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-N-[(1S)-4-methyl-5-(2-prop-2-enoxyacetyl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-N-[(1S)-4-methyl-5-(2-prop-2-enoxyacetyl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 143346351) is 5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-N-[(1S)-4-methyl-5-(2-prop-2-enoxyacetyl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-N-[(1S)-4-methyl-5-(2-prop-2-enoxyacetyl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-N-[(1S)-4-methyl-5-(2-prop-2-enoxyacetyl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is C=CCOCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3nonc3c2)nc2ncnn12.

What is the InChIKey of 5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-N-[(1S)-4-methyl-5-(2-prop-2-enoxyacetyl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is CVNCROJHHXJXAV-NRFANRHFSA-N. The full InChI is InChI=1S/C29H26N8O5/c1-3-10-41-14-26(38)19-5-6-20-18(16(19)2)7-9-21(20)33-28(40)25-12-24(34-29-31-15-32-37(25)29)27(39)30-13-17-4-8-22-23(11-17)36-42-35-22/h3-6,8,11-12,15,21H,1,7,9-10,13-14H2,2H3,(H,30,39)(H,33,40)/t21-/m0/s1.

What are the key properties of 5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-N-[(1S)-4-methyl-5-(2-prop-2-enoxyacetyl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-N-[(1S)-4-methyl-5-(2-prop-2-enoxyacetyl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 566.58 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-N-[(1S)-4-methyl-5-(2-prop-2-enoxyacetyl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 143346351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).