N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

C19H18N2O4S — CID 3236762

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCSc2ccccc21)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N2O4S/c22-18(20-13-5-6-15-16(11-13)25-9-8-24-15)12-21-14-3-1-2-4-17(14)26-10-7-19(21)23/h1-6,11H,7-10,12H2,(H,20,22)
InChIKeyRBTKJZHVEUZOIL-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.93
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (PubChem CID 3236762) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
PubChem CID3236762
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCSc2ccccc21)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N2O4S/c22-18(20-13-5-6-15-16(11-13)25-9-8-24-15)12-21-14-3-1-2-4-17(14)26-10-7-19(21)23/h1-6,11H,7-10,12H2,(H,20,22)
InChIKeyRBTKJZHVEUZOIL-UHFFFAOYSA-N
XLogP2.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 2213888
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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (CID 3236762) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is O=C(CN1C(=O)CCSc2ccccc21)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The InChIKey is RBTKJZHVEUZOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c22-18(20-13-5-6-15-16(11-13)25-9-8-24-15)12-21-14-3-1-2-4-17(14)26-10-7-19(21)23/h1-6,11H,7-10,12H2,(H,20,22).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide has a molecular weight of 370.43 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 3236762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).