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

C18H25N3O2S — CID 20881576

IUPAC2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESO=C(CN1C(=O)CCSc2ccccc21)NCCCN1CCCC1
InChIInChI=1S/C18H25N3O2S/c22-17(19-9-5-12-20-10-3-4-11-20)14-21-15-6-1-2-7-16(15)24-13-8-18(21)23/h1-2,6-7H,3-5,8-14H2,(H,19,22)
InChIKeyQBEABPHREQIVKP-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.12
Rot. Bonds6

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

2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 20881576) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
PubChem CID20881576
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESO=C(CN1C(=O)CCSc2ccccc21)NCCCN1CCCC1
InChIInChI=1S/C18H25N3O2S/c22-17(19-9-5-12-20-10-3-4-11-20)14-21-15-6-1-2-7-16(15)24-13-8-18(21)23/h1-2,6-7H,3-5,8-14H2,(H,19,22)
InChIKeyQBEABPHREQIVKP-UHFFFAOYSA-N
XLogP2.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-piperidin-1-ylethyl)acetamide
CID 5115832
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3690841
2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide
CID 23057172
2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 22575283
N-(2-morpholin-4-ylethyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3262033
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-(2-piperidin-1-ylethyl)acetamide
CID 50758027
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(3-pyrazol-1-ylpropyl)acetamide
CID 37393707
N-[3-(methylamino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide;hydrochloride
CID 119430219
7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid
CID 119227237
5-(3-hydroxypropyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 84617915
2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-N-propylacetamide
CID 18162798
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(4-phenoxybutyl)acetamide
CID 18120233

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The IUPAC name of 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide (CID 20881576) is 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The canonical SMILES for 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide is O=C(CN1C(=O)CCSc2ccccc21)NCCCN1CCCC1.
What is the InChIKey of 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The InChIKey is QBEABPHREQIVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c22-17(19-9-5-12-20-10-3-4-11-20)14-21-15-6-1-2-7-16(15)24-13-8-18(21)23/h1-2,6-7H,3-5,8-14H2,(H,19,22).
What are the key properties of 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 347.48 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 20881576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).