2-(dimethylaminomethylideneamino)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide

C19H24N8O2S — CID 70604614

About 2-(dimethylaminomethylideneamino)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide

2-(dimethylaminomethylideneamino)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide (PubChem CID 70604614) has the molecular formula C19H24N8O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-(dimethylaminomethylideneamino)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-(dimethylaminomethylideneamino)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
• PubChem CID: 70604614
• Molecular Formula: C19H24N8O2S
• Molecular Weight: 428.52 g/mol
• Exact Mass: 428.17
• IUPAC Name: 2-(dimethylaminomethylideneamino)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
• SMILES: CN(C)/C=N/C(C(=O)NC1C(=O)N2C(c3nn[nH]n3)C(C)(C)S[C@H]12)c1ccccc1
• InChI: InChI=1S/C19H24N8O2S/c1-19(2)14(15-22-24-25-23-15)27-17(29)13(18(27)30-19)21-16(28)12(20-10-26(3)4)11-8-6-5-7-9-11/h5-10,12-14,18H,1-4H3,(H,21,28)(H,22,23,24,25)/b20-10+/t12?,13?,14?,18-/m1/s1
• InChIKey: XUEOYUQBCRWJHE-DFQAMEELSA-N
• XLogP: 0.75
• TPSA: 119.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.52
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylaminomethylideneamino)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide?

The IUPAC name of 2-(dimethylaminomethylideneamino)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide (CID 70604614) is 2-(dimethylaminomethylideneamino)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide.

What is the SMILES notation for 2-(dimethylaminomethylideneamino)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide?

The canonical SMILES for 2-(dimethylaminomethylideneamino)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide is CN(C)/C=N/C(C(=O)NC1C(=O)N2C(c3nn[nH]n3)C(C)(C)S[C@H]12)c1ccccc1.

What is the InChIKey of 2-(dimethylaminomethylideneamino)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide?

The InChIKey is XUEOYUQBCRWJHE-DFQAMEELSA-N. The full InChI is InChI=1S/C19H24N8O2S/c1-19(2)14(15-22-24-25-23-15)27-17(29)13(18(27)30-19)21-16(28)12(20-10-26(3)4)11-8-6-5-7-9-11/h5-10,12-14,18H,1-4H3,(H,21,28)(H,22,23,24,25)/b20-10+/t12?,13?,14?,18-/m1/s1.

What are the key properties of 2-(dimethylaminomethylideneamino)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide?

2-(dimethylaminomethylideneamino)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide has a molecular weight of 428.52 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylaminomethylideneamino)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide is sourced from PubChem (CID 70604614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).