N-(4-ethylphenyl)-2-(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)acetamide

C17H21N3O5S — CID 91892501

IUPACN-(4-ethylphenyl)-2-(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1
InChIInChI=1S/C17H21N3O5S/c1-2-12-3-5-13(6-4-12)18-14(21)11-20-15(22)17(19-16(20)23)7-9-26(24,25)10-8-17/h3-6H,2,7-11H2,1H3,(H,18,21)(H,19,23)
InChIKeyXTBPVHGFYVEPIX-UHFFFAOYSA-N
MW379.44 g/mol
LogP0.69
Rot. Bonds4

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

N-(4-ethylphenyl)-2-(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)acetamide (PubChem CID 91892501) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)acetamide
PubChem CID91892501
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC NameN-(4-ethylphenyl)-2-(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1
InChIInChI=1S/C17H21N3O5S/c1-2-12-3-5-13(6-4-12)18-14(21)11-20-15(22)17(19-16(20)23)7-9-26(24,25)10-8-17/h3-6H,2,7-11H2,1H3,(H,18,21)(H,19,23)
InChIKeyXTBPVHGFYVEPIX-UHFFFAOYSA-N
XLogP0.69
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.69
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-(4-ethylphenyl)-2-(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)acetamide (CID 91892501) is N-(4-ethylphenyl)-2-(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)acetamide is CCc1ccc(NC(=O)CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
The InChIKey is XTBPVHGFYVEPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-2-12-3-5-13(6-4-12)18-14(21)11-20-15(22)17(19-16(20)23)7-9-26(24,25)10-8-17/h3-6H,2,7-11H2,1H3,(H,18,21)(H,19,23).
What are the key properties of N-(4-ethylphenyl)-2-(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
N-(4-ethylphenyl)-2-(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)acetamide has a molecular weight of 379.44 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)acetamide is sourced from PubChem (CID 91892501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).