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

C26H22N2O8S — CID 16833443

IUPACN-(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
SMILESO=C(CN1C(=O)CC(c2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc21)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H22N2O8S/c29-25(27-12-16-5-7-19-21(9-16)35-14-33-19)13-28-18-3-1-2-4-23(18)37(31,32)24(11-26(28)30)17-6-8-20-22(10-17)36-15-34-20/h1-10,24H,11-15H2,(H,27,29)
InChIKeyDWKUYNASVBHYTP-UHFFFAOYSA-N
MW522.54 g/mol
LogP2.71
Rot. Bonds5

About 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

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 (PubChem CID 16833443) has the molecular formula C26H22N2O8S and a molecular weight of 522.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID16833443
Molecular FormulaC26H22N2O8S
Molecular Weight522.54 g/mol
Exact Mass522.11
IUPAC NameN-(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
SMILESO=C(CN1C(=O)CC(c2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc21)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H22N2O8S/c29-25(27-12-16-5-7-19-21(9-16)35-14-33-19)13-28-18-3-1-2-4-23(18)37(31,32)24(11-26(28)30)17-6-8-20-22(10-17)36-15-34-20/h1-10,24H,11-15H2,(H,27,29)
InChIKeyDWKUYNASVBHYTP-UHFFFAOYSA-N
XLogP2.71
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.54
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-cyclohexylacetamide
CID 43954957
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-(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-(1,3-benzodioxol-5-ylmethyl)-2-[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27444537
ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]acetate
CID 18554324
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 7284123
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-(2-fluorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890389
N-(1,3-benzodioxol-5-ylmethyl)-2-(5,5-dioxo-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-1-yl)acetamide
CID 56804366
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 9326599

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CN1C(=O)CC(c2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc21)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 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?
The InChIKey is DWKUYNASVBHYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O8S/c29-25(27-12-16-5-7-19-21(9-16)35-14-33-19)13-28-18-3-1-2-4-23(18)37(31,32)24(11-26(28)30)17-6-8-20-22(10-17)36-15-34-20/h1-10,24H,11-15H2,(H,27,29).
What are the key properties of 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?
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 has a molecular weight of 522.54 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16833443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).