[2-[4-[(2-butyl-8-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(cyclopropylmethoxymethyl)phenyl]phenyl]-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]-oxidosulfanium

C35H44N4O4S — CID 174349312

About [2-[4-[(2-butyl-8-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(cyclopropylmethoxymethyl)phenyl]phenyl]-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]-oxidosulfanium

[2-[4-[(2-butyl-8-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(cyclopropylmethoxymethyl)phenyl]phenyl]-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]-oxidosulfanium (PubChem CID 174349312) has the molecular formula C35H44N4O4S and a molecular weight of 616.83 g/mol. Its IUPAC name is [2-[4-[(2-butyl-8-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(cyclopropylmethoxymethyl)phenyl]phenyl]-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]-oxidosulfanium.

Molecular Properties

• Compound Name: [2-[4-[(2-butyl-8-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(cyclopropylmethoxymethyl)phenyl]phenyl]-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]-oxidosulfanium
• PubChem CID: 174349312
• Molecular Formula: C35H44N4O4S
• Molecular Weight: 616.83 g/mol
• Exact Mass: 616.31
• IUPAC Name: [2-[4-[(2-butyl-8-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(cyclopropylmethoxymethyl)phenyl]phenyl]-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]-oxidosulfanium
• SMILES: CCCCC1=NC2(CCC(C)C2)C(=O)N1Cc1ccc(-c2ccccc2[S+]([O-])Nc2noc(C)c2C)c(COCC2CC2)c1
• InChI: InChI=1S/C35H44N4O4S/c1-5-6-11-32-36-35(17-16-23(2)19-35)34(40)39(32)20-27-14-15-29(28(18-27)22-42-21-26-12-13-26)30-9-7-8-10-31(30)44(41)38-33-24(3)25(4)43-37-33/h7-10,14-15,18,23,26H,5-6,11-13,16-17,19-22H2,1-4H3,(H,37,38)
• InChIKey: FBKFHWYCZRTIIW-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 103.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.83
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2-butyl-8-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(cyclopropylmethoxymethyl)phenyl]phenyl]-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]-oxidosulfanium?

The IUPAC name of [2-[4-[(2-butyl-8-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(cyclopropylmethoxymethyl)phenyl]phenyl]-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]-oxidosulfanium (CID 174349312) is [2-[4-[(2-butyl-8-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(cyclopropylmethoxymethyl)phenyl]phenyl]-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]-oxidosulfanium.

What is the SMILES notation for [2-[4-[(2-butyl-8-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(cyclopropylmethoxymethyl)phenyl]phenyl]-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]-oxidosulfanium?

The canonical SMILES for [2-[4-[(2-butyl-8-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(cyclopropylmethoxymethyl)phenyl]phenyl]-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]-oxidosulfanium is CCCCC1=NC2(CCC(C)C2)C(=O)N1Cc1ccc(-c2ccccc2[S+]([O-])Nc2noc(C)c2C)c(COCC2CC2)c1.

What is the InChIKey of [2-[4-[(2-butyl-8-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(cyclopropylmethoxymethyl)phenyl]phenyl]-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]-oxidosulfanium?

The InChIKey is FBKFHWYCZRTIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O4S/c1-5-6-11-32-36-35(17-16-23(2)19-35)34(40)39(32)20-27-14-15-29(28(18-27)22-42-21-26-12-13-26)30-9-7-8-10-31(30)44(41)38-33-24(3)25(4)43-37-33/h7-10,14-15,18,23,26H,5-6,11-13,16-17,19-22H2,1-4H3,(H,37,38).

What are the key properties of [2-[4-[(2-butyl-8-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(cyclopropylmethoxymethyl)phenyl]phenyl]-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]-oxidosulfanium?

[2-[4-[(2-butyl-8-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(cyclopropylmethoxymethyl)phenyl]phenyl]-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]-oxidosulfanium has a molecular weight of 616.83 g/mol, XLogP of 7.51, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(2-butyl-8-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(cyclopropylmethoxymethyl)phenyl]phenyl]-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]-oxidosulfanium is sourced from PubChem (CID 174349312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).