2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-cyclopentylacetamide

C23H24N2O4S — CID 43953765

IUPAC2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-cyclopentylacetamide
SMILESO=C(CN1C(=O)CC(c2ccc3c(c2)OCO3)Sc2ccccc21)NC1CCCC1
InChIInChI=1S/C23H24N2O4S/c26-22(24-16-5-1-2-6-16)13-25-17-7-3-4-8-20(17)30-21(12-23(25)27)15-9-10-18-19(11-15)29-14-28-18/h3-4,7-11,16,21H,1-2,5-6,12-14H2,(H,24,26)
InChIKeyLVBKJTFCWCZPFT-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.04
Rot. Bonds4

About 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-cyclopentylacetamide

2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-cyclopentylacetamide (PubChem CID 43953765) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-cyclopentylacetamide
PubChem CID43953765
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-cyclopentylacetamide
SMILESO=C(CN1C(=O)CC(c2ccc3c(c2)OCO3)Sc2ccccc21)NC1CCCC1
InChIInChI=1S/C23H24N2O4S/c26-22(24-16-5-1-2-6-16)13-25-17-7-3-4-8-20(17)30-21(12-23(25)27)15-9-10-18-19(11-15)29-14-28-18/h3-4,7-11,16,21H,1-2,5-6,12-14H2,(H,24,26)
InChIKeyLVBKJTFCWCZPFT-UHFFFAOYSA-N
XLogP4.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 43953783
2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-cyclohexylacetamide
CID 43954957
N-cyclohexyl-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878098
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
2-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 43953815
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878131
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27443231
2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclooctylacetamide
CID 40931197
2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 4145824
(6R)-6-(1,3-benzodioxol-5-yl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid
CID 125155149
2-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-N-cyclopropylacetamide
CID 16668006
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-cyclopentylacetamide
CID 23410828

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-cyclopentylacetamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-cyclopentylacetamide (CID 43953765) is 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-cyclopentylacetamide is O=C(CN1C(=O)CC(c2ccc3c(c2)OCO3)Sc2ccccc21)NC1CCCC1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-cyclopentylacetamide?
The InChIKey is LVBKJTFCWCZPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c26-22(24-16-5-1-2-6-16)13-25-17-7-3-4-8-20(17)30-21(12-23(25)27)15-9-10-18-19(11-15)29-14-28-18/h3-4,7-11,16,21H,1-2,5-6,12-14H2,(H,24,26).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-cyclopentylacetamide?
2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-cyclopentylacetamide has a molecular weight of 424.52 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-cyclopentylacetamide is sourced from PubChem (CID 43953765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).