(2S)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-propylsulfonylpiperidine-2-carboxamide

C19H32N4O5S — CID 51962435

IUPAC(2S)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-propylsulfonylpiperidine-2-carboxamide
SMILESCCCS(=O)(=O)N1CCCC[C@H]1C(=O)NCCCN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C19H32N4O5S/c1-2-14-29(27,28)23-13-6-3-8-15(23)16(24)20-11-7-12-22-17(25)19(21-18(22)26)9-4-5-10-19/h15H,2-14H2,1H3,(H,20,24)(H,21,26)/t15-/m0/s1
InChIKeyLXBPHUYGOPCCJJ-HNNXBMFYSA-N
MW428.56 g/mol
LogP0.95
Rot. Bonds8

About (2S)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-propylsulfonylpiperidine-2-carboxamide

(2S)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-propylsulfonylpiperidine-2-carboxamide (PubChem CID 51962435) has the molecular formula C19H32N4O5S and a molecular weight of 428.56 g/mol. Its IUPAC name is (2S)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-propylsulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-propylsulfonylpiperidine-2-carboxamide
PubChem CID51962435
Molecular FormulaC19H32N4O5S
Molecular Weight428.56 g/mol
Exact Mass428.21
IUPAC Name(2S)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-propylsulfonylpiperidine-2-carboxamide
SMILESCCCS(=O)(=O)N1CCCC[C@H]1C(=O)NCCCN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C19H32N4O5S/c1-2-14-29(27,28)23-13-6-3-8-15(23)16(24)20-11-7-12-22-17(25)19(21-18(22)26)9-4-5-10-19/h15H,2-14H2,1H3,(H,20,24)(H,21,26)/t15-/m0/s1
InChIKeyLXBPHUYGOPCCJJ-HNNXBMFYSA-N
XLogP0.95
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-propylsulfonylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-propylsulfonylpiperidine-2-carboxamide (CID 51962435) is (2S)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-propylsulfonylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-propylsulfonylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-propylsulfonylpiperidine-2-carboxamide is CCCS(=O)(=O)N1CCCC[C@H]1C(=O)NCCCN1C(=O)NC2(CCCC2)C1=O.
What is the InChIKey of (2S)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-propylsulfonylpiperidine-2-carboxamide?
The InChIKey is LXBPHUYGOPCCJJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H32N4O5S/c1-2-14-29(27,28)23-13-6-3-8-15(23)16(24)20-11-7-12-22-17(25)19(21-18(22)26)9-4-5-10-19/h15H,2-14H2,1H3,(H,20,24)(H,21,26)/t15-/m0/s1.
What are the key properties of (2S)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-propylsulfonylpiperidine-2-carboxamide?
(2S)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-propylsulfonylpiperidine-2-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 0.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-propylsulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 51962435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).