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

C20H22N2O2S — CID 20881566

IUPAC2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(2-phenylpropyl)acetamide
SMILESCC(CNC(=O)CN1C(=O)CCSc2ccccc21)c1ccccc1
InChIInChI=1S/C20H22N2O2S/c1-15(16-7-3-2-4-8-16)13-21-19(23)14-22-17-9-5-6-10-18(17)25-12-11-20(22)24/h2-10,15H,11-14H2,1H3,(H,21,23)
InChIKeyNGRPWMNALHQBRX-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.44
Rot. Bonds5

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

2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(2-phenylpropyl)acetamide (PubChem CID 20881566) has the molecular formula C20H22N2O2S and a molecular weight of 354.47 g/mol. Its IUPAC name is 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(2-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(2-phenylpropyl)acetamide
PubChem CID20881566
Molecular FormulaC20H22N2O2S
Molecular Weight354.47 g/mol
Exact Mass354.14
IUPAC Name2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(2-phenylpropyl)acetamide
SMILESCC(CNC(=O)CN1C(=O)CCSc2ccccc21)c1ccccc1
InChIInChI=1S/C20H22N2O2S/c1-15(16-7-3-2-4-8-16)13-21-19(23)14-22-17-9-5-6-10-18(17)25-12-11-20(22)24/h2-10,15H,11-14H2,1H3,(H,21,23)
InChIKeyNGRPWMNALHQBRX-UHFFFAOYSA-N
XLogP3.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(2-phenylpropyl)acetamide?
The IUPAC name of 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(2-phenylpropyl)acetamide (CID 20881566) is 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(2-phenylpropyl)acetamide.
What is the SMILES notation for 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(2-phenylpropyl)acetamide?
The canonical SMILES for 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(2-phenylpropyl)acetamide is CC(CNC(=O)CN1C(=O)CCSc2ccccc21)c1ccccc1.
What is the InChIKey of 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(2-phenylpropyl)acetamide?
The InChIKey is NGRPWMNALHQBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-15(16-7-3-2-4-8-16)13-21-19(23)14-22-17-9-5-6-10-18(17)25-12-11-20(22)24/h2-10,15H,11-14H2,1H3,(H,21,23).
What are the key properties of 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(2-phenylpropyl)acetamide?
2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(2-phenylpropyl)acetamide has a molecular weight of 354.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(2-phenylpropyl)acetamide is sourced from PubChem (CID 20881566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).