benzamide;[4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] hydrogen carbonate

C22H34N4O5S — CID 68889577

IUPACbenzamide;[4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] hydrogen carbonate
SMILESCCCCN1C(=O)C(CCSC)NC12CCN(OC(=O)O)CC2.NC(=O)c1ccccc1
InChIInChI=1S/C15H27N3O4S.C7H7NO/c1-3-4-8-18-13(19)12(5-11-23-2)16-15(18)6-9-17(10-7-15)22-14(20)21;8-7(9)6-4-2-1-3-5-6/h12,16H,3-11H2,1-2H3,(H,20,21);1-5H,(H2,8,9)
InChIKeyCYPCWGAXAUYBQM-UHFFFAOYSA-N
MW466.60 g/mol
LogP2.53
Rot. Bonds8

About benzamide;[4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] hydrogen carbonate

benzamide;[4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] hydrogen carbonate (PubChem CID 68889577) has the molecular formula C22H34N4O5S and a molecular weight of 466.60 g/mol. Its IUPAC name is benzamide;[4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] hydrogen carbonate.

Molecular Properties

Compound Namebenzamide;[4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] hydrogen carbonate
PubChem CID68889577
Molecular FormulaC22H34N4O5S
Molecular Weight466.60 g/mol
Exact Mass466.22
IUPAC Namebenzamide;[4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] hydrogen carbonate
SMILESCCCCN1C(=O)C(CCSC)NC12CCN(OC(=O)O)CC2.NC(=O)c1ccccc1
InChIInChI=1S/C15H27N3O4S.C7H7NO/c1-3-4-8-18-13(19)12(5-11-23-2)16-15(18)6-9-17(10-7-15)22-14(20)21;8-7(9)6-4-2-1-3-5-6/h12,16H,3-11H2,1-2H3,(H,20,21);1-5H,(H2,8,9)
InChIKeyCYPCWGAXAUYBQM-UHFFFAOYSA-N
XLogP2.53
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzamide;[4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzamide;[4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] hydrogen carbonate?
The IUPAC name of benzamide;[4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] hydrogen carbonate (CID 68889577) is benzamide;[4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] hydrogen carbonate.
What is the SMILES notation for benzamide;[4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] hydrogen carbonate?
The canonical SMILES for benzamide;[4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] hydrogen carbonate is CCCCN1C(=O)C(CCSC)NC12CCN(OC(=O)O)CC2.NC(=O)c1ccccc1.
What is the InChIKey of benzamide;[4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] hydrogen carbonate?
The InChIKey is CYPCWGAXAUYBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O4S.C7H7NO/c1-3-4-8-18-13(19)12(5-11-23-2)16-15(18)6-9-17(10-7-15)22-14(20)21;8-7(9)6-4-2-1-3-5-6/h12,16H,3-11H2,1-2H3,(H,20,21);1-5H,(H2,8,9).
What are the key properties of benzamide;[4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] hydrogen carbonate?
benzamide;[4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] hydrogen carbonate has a molecular weight of 466.60 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzamide;[4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] hydrogen carbonate is sourced from PubChem (CID 68889577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).