2-butoxy-N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]naphthalene-1-carboxamide

C23H26N6O3S — CID 70604790

About 2-butoxy-N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]naphthalene-1-carboxamide

2-butoxy-N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]naphthalene-1-carboxamide (PubChem CID 70604790) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 2-butoxy-N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 2-butoxy-N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]naphthalene-1-carboxamide
• PubChem CID: 70604790
• Molecular Formula: C23H26N6O3S
• Molecular Weight: 466.57 g/mol
• Exact Mass: 466.18
• IUPAC Name: 2-butoxy-N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]naphthalene-1-carboxamide
• SMILES: CCCCOc1ccc2ccccc2c1C(=O)NC1C(=O)N2C(c3nn[nH]n3)C(C)(C)S[C@@H]12
• InChI: InChI=1S/C23H26N6O3S/c1-4-5-12-32-15-11-10-13-8-6-7-9-14(13)16(15)20(30)24-17-21(31)29-18(19-25-27-28-26-19)23(2,3)33-22(17)29/h6-11,17-18,22H,4-5,12H2,1-3H3,(H,24,30)(H,25,26,27,28)/t17?,18?,22-/m0/s1
• InChIKey: GXRXKTWZQVCUDW-IRZJEQJZSA-N
• XLogP: 3.07
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.57
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-butoxy-N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]naphthalene-1-carboxamide (CID 70604790) is 2-butoxy-N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]naphthalene-1-carboxamide.

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

The canonical SMILES for 2-butoxy-N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]naphthalene-1-carboxamide is CCCCOc1ccc2ccccc2c1C(=O)NC1C(=O)N2C(c3nn[nH]n3)C(C)(C)S[C@@H]12.

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

The InChIKey is GXRXKTWZQVCUDW-IRZJEQJZSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-4-5-12-32-15-11-10-13-8-6-7-9-14(13)16(15)20(30)24-17-21(31)29-18(19-25-27-28-26-19)23(2,3)33-22(17)29/h6-11,17-18,22H,4-5,12H2,1-3H3,(H,24,30)(H,25,26,27,28)/t17?,18?,22-/m0/s1.

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

2-butoxy-N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]naphthalene-1-carboxamide has a molecular weight of 466.57 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butoxy-N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 70604790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).