N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

C20H20N2O4S — CID 3241261

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESCC1CC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2S1
InChIInChI=1S/C20H20N2O4S/c1-13-8-20(24)22(15-4-2-3-5-18(15)27-13)11-19(23)21-10-14-6-7-16-17(9-14)26-12-25-16/h2-7,9,13H,8,10-12H2,1H3,(H,21,23)
InChIKeyAOPGWTRFSRVWRE-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.95
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (PubChem CID 3241261) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
PubChem CID3241261
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESCC1CC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2S1
InChIInChI=1S/C20H20N2O4S/c1-13-8-20(24)22(15-4-2-3-5-18(15)27-13)11-19(23)21-10-14-6-7-16-17(9-14)26-12-25-16/h2-7,9,13H,8,10-12H2,1H3,(H,21,23)
InChIKeyAOPGWTRFSRVWRE-UHFFFAOYSA-N
XLogP2.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (CID 3241261) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is CC1CC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2S1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The InChIKey is AOPGWTRFSRVWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-13-8-20(24)22(15-4-2-3-5-18(15)27-13)11-19(23)21-10-14-6-7-16-17(9-14)26-12-25-16/h2-7,9,13H,8,10-12H2,1H3,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide has a molecular weight of 384.46 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 3241261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).