N-[5-tert-butyl-2-(2-ethylpentylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-(3-methoxypropyl)-1,2,4-benzothiadiazin-3-yl]acetamide

C35H48N4O5S2 — CID 156895179

About N-[5-tert-butyl-2-(2-ethylpentylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-(3-methoxypropyl)-1,2,4-benzothiadiazin-3-yl]acetamide

N-[5-tert-butyl-2-(2-ethylpentylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-(3-methoxypropyl)-1,2,4-benzothiadiazin-3-yl]acetamide (PubChem CID 156895179) has the molecular formula C35H48N4O5S2 and a molecular weight of 668.93 g/mol. Its IUPAC name is N-[5-tert-butyl-2-(2-ethylpentylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-(3-methoxypropyl)-1,2,4-benzothiadiazin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-2-(2-ethylpentylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-(3-methoxypropyl)-1,2,4-benzothiadiazin-3-yl]acetamide
• PubChem CID: 156895179
• Molecular Formula: C35H48N4O5S2
• Molecular Weight: 668.93 g/mol
• Exact Mass: 668.31
• IUPAC Name: N-[5-tert-butyl-2-(2-ethylpentylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-(3-methoxypropyl)-1,2,4-benzothiadiazin-3-yl]acetamide
• SMILES: CCCC(CC)CSc1ccc(C(C)(C)C)cc1NC(=O)C(C1=Nc2ccccc2SN1CCCOC)N1C(=O)OC(C)(C)C1=O
• InChI: InChI=1S/C35H48N4O5S2/c1-9-14-23(10-2)22-45-27-18-17-24(34(3,4)5)21-26(27)37-31(40)29(39-32(41)35(6,7)44-33(39)42)30-36-25-15-11-12-16-28(25)46-38(30)19-13-20-43-8/h11-12,15-18,21,23,29H,9-10,13-14,19-20,22H2,1-8H3,(H,37,40)
• InChIKey: OPUXYSCDTFPSTQ-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 100.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.93
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-(2-ethylpentylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-(3-methoxypropyl)-1,2,4-benzothiadiazin-3-yl]acetamide?

The IUPAC name of N-[5-tert-butyl-2-(2-ethylpentylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-(3-methoxypropyl)-1,2,4-benzothiadiazin-3-yl]acetamide (CID 156895179) is N-[5-tert-butyl-2-(2-ethylpentylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-(3-methoxypropyl)-1,2,4-benzothiadiazin-3-yl]acetamide.

What is the SMILES notation for N-[5-tert-butyl-2-(2-ethylpentylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-(3-methoxypropyl)-1,2,4-benzothiadiazin-3-yl]acetamide?

The canonical SMILES for N-[5-tert-butyl-2-(2-ethylpentylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-(3-methoxypropyl)-1,2,4-benzothiadiazin-3-yl]acetamide is CCCC(CC)CSc1ccc(C(C)(C)C)cc1NC(=O)C(C1=Nc2ccccc2SN1CCCOC)N1C(=O)OC(C)(C)C1=O.

What is the InChIKey of N-[5-tert-butyl-2-(2-ethylpentylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-(3-methoxypropyl)-1,2,4-benzothiadiazin-3-yl]acetamide?

The InChIKey is OPUXYSCDTFPSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O5S2/c1-9-14-23(10-2)22-45-27-18-17-24(34(3,4)5)21-26(27)37-31(40)29(39-32(41)35(6,7)44-33(39)42)30-36-25-15-11-12-16-28(25)46-38(30)19-13-20-43-8/h11-12,15-18,21,23,29H,9-10,13-14,19-20,22H2,1-8H3,(H,37,40).

What are the key properties of N-[5-tert-butyl-2-(2-ethylpentylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-(3-methoxypropyl)-1,2,4-benzothiadiazin-3-yl]acetamide?

N-[5-tert-butyl-2-(2-ethylpentylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-(3-methoxypropyl)-1,2,4-benzothiadiazin-3-yl]acetamide has a molecular weight of 668.93 g/mol, XLogP of 8.06, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-2-(2-ethylpentylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-(3-methoxypropyl)-1,2,4-benzothiadiazin-3-yl]acetamide is sourced from PubChem (CID 156895179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).