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

C19H25N3O5S — CID 91892541

IUPACN-butan-2-yl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide
SMILESCCC(C)NC(=O)c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1
InChIInChI=1S/C19H25N3O5S/c1-3-13(2)20-16(23)15-6-4-14(5-7-15)12-22-17(24)19(21-18(22)25)8-10-28(26,27)11-9-19/h4-7,13H,3,8-12H2,1-2H3,(H,20,23)(H,21,25)
InChIKeyBHQXZFRLYSEDFJ-UHFFFAOYSA-N
MW407.49 g/mol
LogP1.21
Rot. Bonds5

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

N-butan-2-yl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide (PubChem CID 91892541) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is N-butan-2-yl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide
PubChem CID91892541
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC NameN-butan-2-yl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide
SMILESCCC(C)NC(=O)c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1
InChIInChI=1S/C19H25N3O5S/c1-3-13(2)20-16(23)15-6-4-14(5-7-15)12-22-17(24)19(21-18(22)25)8-10-28(26,27)11-9-19/h4-7,13H,3,8-12H2,1-2H3,(H,20,23)(H,21,25)
InChIKeyBHQXZFRLYSEDFJ-UHFFFAOYSA-N
XLogP1.21
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.21
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-butan-2-yl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide?
The IUPAC name of N-butan-2-yl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide (CID 91892541) is N-butan-2-yl-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-butan-2-yl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide?
The canonical SMILES for N-butan-2-yl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide is CCC(C)NC(=O)c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1.
What is the InChIKey of N-butan-2-yl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide?
The InChIKey is BHQXZFRLYSEDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-3-13(2)20-16(23)15-6-4-14(5-7-15)12-22-17(24)19(21-18(22)25)8-10-28(26,27)11-9-19/h4-7,13H,3,8-12H2,1-2H3,(H,20,23)(H,21,25).
What are the key properties of N-butan-2-yl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide?
N-butan-2-yl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide has a molecular weight of 407.49 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide is sourced from PubChem (CID 91892541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).