3-[4-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C19H30N4O5S — CID 31940152

IUPAC3-[4-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H30N4O5S/c24-16(22-11-9-21(10-12-22)15-5-13-29(27,28)14-15)4-3-8-23-17(25)19(20-18(23)26)6-1-2-7-19/h15H,1-14H2,(H,20,26)/t15-/m1/s1
InChIKeyUDCCINLUGLERAG-OAHLLOKOSA-N
MW426.54 g/mol
LogP-0.04
Rot. Bonds5

About 3-[4-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[4-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 31940152) has the molecular formula C19H30N4O5S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[4-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[4-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID31940152
Molecular FormulaC19H30N4O5S
Molecular Weight426.54 g/mol
Exact Mass426.19
IUPAC Name3-[4-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H30N4O5S/c24-16(22-11-9-21(10-12-22)15-5-13-29(27,28)14-15)4-3-8-23-17(25)19(20-18(23)26)6-1-2-7-19/h15H,1-14H2,(H,20,26)/t15-/m1/s1
InChIKeyUDCCINLUGLERAG-OAHLLOKOSA-N
XLogP-0.04
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[4-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 31940152) is 3-[4-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[4-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[4-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 3-[4-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is UDCCINLUGLERAG-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H30N4O5S/c24-16(22-11-9-21(10-12-22)15-5-13-29(27,28)14-15)4-3-8-23-17(25)19(20-18(23)26)6-1-2-7-19/h15H,1-14H2,(H,20,26)/t15-/m1/s1.
What are the key properties of 3-[4-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[4-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 426.54 g/mol, XLogP of -0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 31940152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).