N-propyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide

C18H23N3O5S — CID 91892539

IUPACN-propyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide
SMILESCCCNC(=O)c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1
InChIInChI=1S/C18H23N3O5S/c1-2-9-19-15(22)14-5-3-13(4-6-14)12-21-16(23)18(20-17(21)24)7-10-27(25,26)11-8-18/h3-6H,2,7-12H2,1H3,(H,19,22)(H,20,24)
InChIKeyMBMACBCBYZKJML-UHFFFAOYSA-N
MW393.47 g/mol
LogP0.83
Rot. Bonds5

About N-propyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide

N-propyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide (PubChem CID 91892539) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-propyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-propyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide
PubChem CID91892539
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC NameN-propyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide
SMILESCCCNC(=O)c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1
InChIInChI=1S/C18H23N3O5S/c1-2-9-19-15(22)14-5-3-13(4-6-14)12-21-16(23)18(20-17(21)24)7-10-27(25,26)11-8-18/h3-6H,2,7-12H2,1H3,(H,19,22)(H,20,24)
InChIKeyMBMACBCBYZKJML-UHFFFAOYSA-N
XLogP0.83
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.83
H-Bond Donors ≤ 52
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 N-propyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide?
The IUPAC name of N-propyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide (CID 91892539) is N-propyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide.
What is the SMILES notation for N-propyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide?
The canonical SMILES for N-propyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide is CCCNC(=O)c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1.
What is the InChIKey of N-propyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide?
The InChIKey is MBMACBCBYZKJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-2-9-19-15(22)14-5-3-13(4-6-14)12-21-16(23)18(20-17(21)24)7-10-27(25,26)11-8-18/h3-6H,2,7-12H2,1H3,(H,19,22)(H,20,24).
What are the key properties of N-propyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide?
N-propyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide has a molecular weight of 393.47 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide is sourced from PubChem (CID 91892539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).