3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C18H31N3O4S — CID 24605440

IUPAC3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CN(CN1C(=O)NC2(CCCCC2C)C1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H31N3O4S/c1-13(2)10-20(15-7-9-26(24,25)11-15)12-21-16(22)18(19-17(21)23)8-5-4-6-14(18)3/h13-15H,4-12H2,1-3H3,(H,19,23)
InChIKeyWFIXDDXHEVEQBY-UHFFFAOYSA-N
MW385.53 g/mol
LogP1.59
Rot. Bonds5

About 3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 24605440) has the molecular formula C18H31N3O4S and a molecular weight of 385.53 g/mol. Its IUPAC name is 3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID24605440
Molecular FormulaC18H31N3O4S
Molecular Weight385.53 g/mol
Exact Mass385.20
IUPAC Name3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CN(CN1C(=O)NC2(CCCCC2C)C1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H31N3O4S/c1-13(2)10-20(15-7-9-26(24,25)11-15)12-21-16(22)18(19-17(21)23)8-5-4-6-14(18)3/h13-15H,4-12H2,1-3H3,(H,19,23)
InChIKeyWFIXDDXHEVEQBY-UHFFFAOYSA-N
XLogP1.59
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S,6S)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 98432635
8-tert-butyl-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18142259
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 11923048
3-[[cyclohexyl(methyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17441994
6-methyl-3-(2-propan-2-yloxyethyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 24674265
2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N,N-di(propan-2-yl)acetamide
CID 17390675
(5R,6S)-3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 27390185
3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9281374
6-methyl-3-propyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17429707
2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid
CID 2106917
3-[[benzhydryl(methyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18149953
3-[(2,2-dichlorocyclopropyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18171164

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 24605440) is 3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is CC(C)CN(CN1C(=O)NC2(CCCCC2C)C1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is WFIXDDXHEVEQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4S/c1-13(2)10-20(15-7-9-26(24,25)11-15)12-21-16(22)18(19-17(21)23)8-5-4-6-14(18)3/h13-15H,4-12H2,1-3H3,(H,19,23).
What are the key properties of 3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 385.53 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 24605440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).