3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C17H24N4O4S2 — CID 2549443

IUPAC3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H24N4O4S2/c22-15-17(6-2-1-3-7-17)18-16(23)21(15)13-19-8-10-20(11-9-19)27(24,25)14-5-4-12-26-14/h4-5,12H,1-3,6-11,13H2,(H,18,23)
InChIKeyBVYFGQCXOHIAOM-UHFFFAOYSA-N
MW412.54 g/mol
LogP1.27
Rot. Bonds4

About 3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 2549443) has the molecular formula C17H24N4O4S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID2549443
Molecular FormulaC17H24N4O4S2
Molecular Weight412.54 g/mol
Exact Mass412.12
IUPAC Name3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H24N4O4S2/c22-15-17(6-2-1-3-7-17)18-16(23)21(15)13-19-8-10-20(11-9-19)27(24,25)14-5-4-12-26-14/h4-5,12H,1-3,6-11,13H2,(H,18,23)
InChIKeyBVYFGQCXOHIAOM-UHFFFAOYSA-N
XLogP1.27
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S,6R)-6-methyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 31317083
(5R)-5-cyclopropyl-5-methyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]imidazolidine-2,4-dione
CID 34647547
3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 24605316
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 26941258
1-thiophen-2-ylsulfonylpiperidine
CID 765823
3-[(4-ethylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18081564
3-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51880398
8-methyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2120863
3'-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 55351934
3-[(4-benzoylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 4792556
1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane
CID 63397546
1-benzyl-4-thiophen-2-ylsulfonylpiperazine;hydrochloride
CID 52997928

Frequently Asked Questions

What is the IUPAC name of 3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 2549443) is 3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is O=C1NC2(CCCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of 3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is BVYFGQCXOHIAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S2/c22-15-17(6-2-1-3-7-17)18-16(23)21(15)13-19-8-10-20(11-9-19)27(24,25)14-5-4-12-26-14/h4-5,12H,1-3,6-11,13H2,(H,18,23).
What are the key properties of 3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 412.54 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 2549443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).