3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-8,8-dioxo-8λ6-thia-1,3-diazaspiro[4.5]decane-2,4-dione

C21H27N3O5S — CID 91892534

IUPAC3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-8,8-dioxo-8λ6-thia-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCN(C(=O)c2ccc(CN3C(=O)NC4(CCS(=O)(=O)CC4)C3=O)cc2)CC1
InChIInChI=1S/C21H27N3O5S/c1-15-6-10-23(11-7-15)18(25)17-4-2-16(3-5-17)14-24-19(26)21(22-20(24)27)8-12-30(28,29)13-9-21/h2-5,15H,6-14H2,1H3,(H,22,27)
InChIKeyLBWTUOKEYXGSSL-UHFFFAOYSA-N
MW433.53 g/mol
LogP1.56
Rot. Bonds3

About 3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-8,8-dioxo-8λ6-thia-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-8,8-dioxo-8λ6-thia-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 91892534) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-8,8-dioxo-8λ6-thia-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-8,8-dioxo-8λ6-thia-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID91892534
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-8,8-dioxo-8λ6-thia-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCN(C(=O)c2ccc(CN3C(=O)NC4(CCS(=O)(=O)CC4)C3=O)cc2)CC1
InChIInChI=1S/C21H27N3O5S/c1-15-6-10-23(11-7-15)18(25)17-4-2-16(3-5-17)14-24-19(26)21(22-20(24)27)8-12-30(28,29)13-9-21/h2-5,15H,6-14H2,1H3,(H,22,27)
InChIKeyLBWTUOKEYXGSSL-UHFFFAOYSA-N
XLogP1.56
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylpiperidine-1-carbonyl)phenyl]methyl]-8,8-dioxo-8λ6-thia-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-8,8-dioxo-8λ6-thia-1,3-diazaspiro[4.5]decane-2,4-dione (CID 91892534) is 3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-8,8-dioxo-8λ6-thia-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-8,8-dioxo-8λ6-thia-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-8,8-dioxo-8λ6-thia-1,3-diazaspiro[4.5]decane-2,4-dione is CC1CCN(C(=O)c2ccc(CN3C(=O)NC4(CCS(=O)(=O)CC4)C3=O)cc2)CC1.
What is the InChIKey of 3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-8,8-dioxo-8λ6-thia-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is LBWTUOKEYXGSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-15-6-10-23(11-7-15)18(25)17-4-2-16(3-5-17)14-24-19(26)21(22-20(24)27)8-12-30(28,29)13-9-21/h2-5,15H,6-14H2,1H3,(H,22,27).
What are the key properties of 3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-8,8-dioxo-8λ6-thia-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-8,8-dioxo-8λ6-thia-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 433.53 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-8,8-dioxo-8λ6-thia-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 91892534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).