2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(2-methylsulfanylethyl)acetamide

C26H40N4O3S — CID 130249204

IUPAC2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(2-methylsulfanylethyl)acetamide
SMILESCSCCNC(=O)CN1CC2(CCC(c3ccccc3)(N(C)C)CC2)N(CC2(O)CCC2)C1=O
InChIInChI=1S/C26H40N4O3S/c1-28(2)26(21-8-5-4-6-9-21)14-12-24(13-15-26)19-29(18-22(31)27-16-17-34-3)23(32)30(24)20-25(33)10-7-11-25/h4-6,8-9,33H,7,10-20H2,1-3H3,(H,27,31)
InChIKeyFZZTZROKHJCBPJ-UHFFFAOYSA-N
MW488.70 g/mol
LogP2.89
Rot. Bonds9

About 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(2-methylsulfanylethyl)acetamide

2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(2-methylsulfanylethyl)acetamide (PubChem CID 130249204) has the molecular formula C26H40N4O3S and a molecular weight of 488.70 g/mol. Its IUPAC name is 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(2-methylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(2-methylsulfanylethyl)acetamide
PubChem CID130249204
Molecular FormulaC26H40N4O3S
Molecular Weight488.70 g/mol
Exact Mass488.28
IUPAC Name2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(2-methylsulfanylethyl)acetamide
SMILESCSCCNC(=O)CN1CC2(CCC(c3ccccc3)(N(C)C)CC2)N(CC2(O)CCC2)C1=O
InChIInChI=1S/C26H40N4O3S/c1-28(2)26(21-8-5-4-6-9-21)14-12-24(13-15-26)19-29(18-22(31)27-16-17-34-3)23(32)30(24)20-25(33)10-7-11-25/h4-6,8-9,33H,7,10-20H2,1-3H3,(H,27,31)
InChIKeyFZZTZROKHJCBPJ-UHFFFAOYSA-N
XLogP2.89
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.70
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(2-methylsulfanylethyl)acetamide?
The IUPAC name of 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(2-methylsulfanylethyl)acetamide (CID 130249204) is 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(2-methylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(2-methylsulfanylethyl)acetamide?
The canonical SMILES for 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(2-methylsulfanylethyl)acetamide is CSCCNC(=O)CN1CC2(CCC(c3ccccc3)(N(C)C)CC2)N(CC2(O)CCC2)C1=O.
What is the InChIKey of 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(2-methylsulfanylethyl)acetamide?
The InChIKey is FZZTZROKHJCBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O3S/c1-28(2)26(21-8-5-4-6-9-21)14-12-24(13-15-26)19-29(18-22(31)27-16-17-34-3)23(32)30(24)20-25(33)10-7-11-25/h4-6,8-9,33H,7,10-20H2,1-3H3,(H,27,31).
What are the key properties of 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(2-methylsulfanylethyl)acetamide?
2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(2-methylsulfanylethyl)acetamide has a molecular weight of 488.70 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(2-methylsulfanylethyl)acetamide is sourced from PubChem (CID 130249204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).