N-[(1S)-1-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide

C23H29N5O3 — CID 28955309

About N-[(1S)-1-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide

N-[(1S)-1-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide (PubChem CID 28955309) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[(1S)-1-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
• PubChem CID: 28955309
• Molecular Formula: C23H29N5O3
• Molecular Weight: 423.52 g/mol
• Exact Mass: 423.23
• IUPAC Name: N-[(1S)-1-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
• SMILES: CCc1ccc(CN2CCc3nnc([C@H](C)NC(=O)COc4ccccc4)n3CC2)o1
• InChI: InChI=1S/C23H29N5O3/c1-3-18-9-10-20(31-18)15-27-12-11-21-25-26-23(28(21)14-13-27)17(2)24-22(29)16-30-19-7-5-4-6-8-19/h4-10,17H,3,11-16H2,1-2H3,(H,24,29)/t17-/m0/s1
• InChIKey: KUVDLXPMZVONHX-KRWDZBQOSA-N
• XLogP: 2.75
• TPSA: 85.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.52
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide?

The IUPAC name of N-[(1S)-1-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide (CID 28955309) is N-[(1S)-1-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide.

What is the SMILES notation for N-[(1S)-1-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide?

The canonical SMILES for N-[(1S)-1-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide is CCc1ccc(CN2CCc3nnc([C@H](C)NC(=O)COc4ccccc4)n3CC2)o1.

What is the InChIKey of N-[(1S)-1-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide?

The InChIKey is KUVDLXPMZVONHX-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-3-18-9-10-20(31-18)15-27-12-11-21-25-26-23(28(21)14-13-27)17(2)24-22(29)16-30-19-7-5-4-6-8-19/h4-10,17H,3,11-16H2,1-2H3,(H,24,29)/t17-/m0/s1.

What are the key properties of N-[(1S)-1-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide?

N-[(1S)-1-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide has a molecular weight of 423.52 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide is sourced from PubChem (CID 28955309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).