8-tert-butyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C18H32N4O4S — CID 18125988

IUPAC8-tert-butyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCN(S(C)(=O)=O)CC1)C2=O
InChIInChI=1S/C18H32N4O4S/c1-17(2,3)14-5-7-18(8-6-14)15(23)22(16(24)19-18)13-20-9-11-21(12-10-20)27(4,25)26/h14H,5-13H2,1-4H3,(H,19,24)
InChIKeySPYOHESLEIGFHF-UHFFFAOYSA-N
MW400.55 g/mol
LogP1.05
Rot. Bonds3

About 8-tert-butyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

8-tert-butyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 18125988) has the molecular formula C18H32N4O4S and a molecular weight of 400.55 g/mol. Its IUPAC name is 8-tert-butyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-tert-butyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID18125988
Molecular FormulaC18H32N4O4S
Molecular Weight400.55 g/mol
Exact Mass400.21
IUPAC Name8-tert-butyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCN(S(C)(=O)=O)CC1)C2=O
InChIInChI=1S/C18H32N4O4S/c1-17(2,3)14-5-7-18(8-6-14)15(23)22(16(24)19-18)13-20-9-11-21(12-10-20)27(4,25)26/h14H,5-13H2,1-4H3,(H,19,24)
InChIKeySPYOHESLEIGFHF-UHFFFAOYSA-N
XLogP1.05
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-tert-butyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 18125988) is 8-tert-butyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-tert-butyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-tert-butyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is CC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCN(S(C)(=O)=O)CC1)C2=O.
What is the InChIKey of 8-tert-butyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is SPYOHESLEIGFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O4S/c1-17(2,3)14-5-7-18(8-6-14)15(23)22(16(24)19-18)13-20-9-11-21(12-10-20)27(4,25)26/h14H,5-13H2,1-4H3,(H,19,24).
What are the key properties of 8-tert-butyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
8-tert-butyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 400.55 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 18125988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).