3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C19H33N5O4S — CID 24605316

IUPAC3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCCCC2)C(=O)N1CN1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C19H33N5O4S/c25-17-19(8-4-3-5-9-19)20-18(26)24(17)16-21-12-14-23(15-13-21)29(27,28)22-10-6-1-2-7-11-22/h1-16H2,(H,20,26)
InChIKeyDPBMVIPOHYHMLJ-UHFFFAOYSA-N
MW427.57 g/mol
LogP0.94
Rot. Bonds4

About 3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 24605316) has the molecular formula C19H33N5O4S and a molecular weight of 427.57 g/mol. Its IUPAC name is 3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID24605316
Molecular FormulaC19H33N5O4S
Molecular Weight427.57 g/mol
Exact Mass427.23
IUPAC Name3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCCCC2)C(=O)N1CN1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C19H33N5O4S/c25-17-19(8-4-3-5-9-19)20-18(26)24(17)16-21-12-14-23(15-13-21)29(27,28)22-10-6-1-2-7-11-22/h1-16H2,(H,20,26)
InChIKeyDPBMVIPOHYHMLJ-UHFFFAOYSA-N
XLogP0.94
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 50.94
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

3-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51880398
3-[(4-ethylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18081564
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 26941258
3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2549443
8-methyl-3-(piperidin-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 9242043
3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 26937799
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 35414438
1-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]piperidine-4-carboxamide
CID 2516681
8-tert-butyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18125988
8-methyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2120863
3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 9172288
3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9172286

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 24605316) is 3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is O=C1NC2(CCCCC2)C(=O)N1CN1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of 3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is DPBMVIPOHYHMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O4S/c25-17-19(8-4-3-5-9-19)20-18(26)24(17)16-21-12-14-23(15-13-21)29(27,28)22-10-6-1-2-7-11-22/h1-16H2,(H,20,26).
What are the key properties of 3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 427.57 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 24605316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).