2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-cyclohexylacetamide

C24H26N2O6S — CID 43954957

IUPAC2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-cyclohexylacetamide
SMILESO=C(CN1C(=O)CC(c2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc21)NC1CCCCC1
InChIInChI=1S/C24H26N2O6S/c27-23(25-17-6-2-1-3-7-17)14-26-18-8-4-5-9-21(18)33(29,30)22(13-24(26)28)16-10-11-19-20(12-16)32-15-31-19/h4-5,8-12,17,22H,1-3,6-7,13-15H2,(H,25,27)
InChIKeyRYULZXGCAOBAAM-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.12
Rot. Bonds4

About 2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-cyclohexylacetamide

2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-cyclohexylacetamide (PubChem CID 43954957) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-cyclohexylacetamide
PubChem CID43954957
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-cyclohexylacetamide
SMILESO=C(CN1C(=O)CC(c2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc21)NC1CCCCC1
InChIInChI=1S/C24H26N2O6S/c27-23(25-17-6-2-1-3-7-17)14-26-18-8-4-5-9-21(18)33(29,30)22(13-24(26)28)16-10-11-19-20(12-16)32-15-31-19/h4-5,8-12,17,22H,1-3,6-7,13-15H2,(H,25,27)
InChIKeyRYULZXGCAOBAAM-UHFFFAOYSA-N
XLogP3.12
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-cyclohexylacetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 16833443
2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 43954961
N-(1,3-benzodioxol-5-yl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890398
2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-cyclopentylacetamide
CID 43953765
2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 16833426
N-(1,3-benzodioxol-5-yl)-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 43955001
N-cyclohexyl-2-(5,5-dioxophenothiazin-10-yl)acetamide
CID 46339257
N-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 16833398
2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclooctylacetamide
CID 40931197
N-(2-fluorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890389
N-(4-fluorophenyl)-2-[(2R)-1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 41061374
N-(3-chlorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890391

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-cyclohexylacetamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-cyclohexylacetamide (CID 43954957) is 2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-cyclohexylacetamide is O=C(CN1C(=O)CC(c2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc21)NC1CCCCC1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-cyclohexylacetamide?
The InChIKey is RYULZXGCAOBAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6S/c27-23(25-17-6-2-1-3-7-17)14-26-18-8-4-5-9-21(18)33(29,30)22(13-24(26)28)16-10-11-19-20(12-16)32-15-31-19/h4-5,8-12,17,22H,1-3,6-7,13-15H2,(H,25,27).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-cyclohexylacetamide?
2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-cyclohexylacetamide has a molecular weight of 470.55 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-cyclohexylacetamide is sourced from PubChem (CID 43954957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).