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

C22H18N2O7S — CID 43955001

IUPACN-(1,3-benzodioxol-5-yl)-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
SMILESO=C(CN1C(=O)CC(c2ccco2)S(=O)(=O)c2ccccc21)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N2O7S/c25-21(23-14-7-8-16-18(10-14)31-13-30-16)12-24-15-4-1-2-6-19(15)32(27,28)20(11-22(24)26)17-5-3-9-29-17/h1-10,20H,11-13H2,(H,23,25)
InChIKeyIBXXLVTUQBQWHC-UHFFFAOYSA-N
MW454.46 g/mol
LogP2.90
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide (PubChem CID 43955001) has the molecular formula C22H18N2O7S and a molecular weight of 454.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
PubChem CID43955001
Molecular FormulaC22H18N2O7S
Molecular Weight454.46 g/mol
Exact Mass454.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
SMILESO=C(CN1C(=O)CC(c2ccco2)S(=O)(=O)c2ccccc21)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N2O7S/c25-21(23-14-7-8-16-18(10-14)31-13-30-16)12-24-15-4-1-2-6-19(15)32(27,28)20(11-22(24)26)17-5-3-9-29-17/h1-10,20H,11-13H2,(H,23,25)
InChIKeyIBXXLVTUQBQWHC-UHFFFAOYSA-N
XLogP2.90
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 43954961
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-(2,4-dimethoxyphenyl)acetamide
CID 16833426
2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-cyclohexylacetamide
CID 43954957
N-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 16833398
N-(3,4-dimethoxyphenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 16833370
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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5,5-dioxophenothiazin-10-yl)acetamide
CID 20944810
methyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 20890401
N-(3,4-dimethoxyphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40775373

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide?
The IUPAC name of 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) is N-(1,3-benzodioxol-5-yl)-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide is O=C(CN1C(=O)CC(c2ccco2)S(=O)(=O)c2ccccc21)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide?
The InChIKey is IBXXLVTUQBQWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O7S/c25-21(23-14-7-8-16-18(10-14)31-13-30-16)12-24-15-4-1-2-6-19(15)32(27,28)20(11-22(24)26)17-5-3-9-29-17/h1-10,20H,11-13H2,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide has a molecular weight of 454.46 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 43955001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).