5-[2-(dimethylamino)ethyl]-3-(4-methoxyphenoxy)-2,3-dihydro-1,5-benzothiazepin-4-one

C20H24N2O3S — CID 11653633

IUPAC5-[2-(dimethylamino)ethyl]-3-(4-methoxyphenoxy)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc(OC2CSc3ccccc3N(CCN(C)C)C2=O)cc1
InChIInChI=1S/C20H24N2O3S/c1-21(2)12-13-22-17-6-4-5-7-19(17)26-14-18(20(22)23)25-16-10-8-15(24-3)9-11-16/h4-11,18H,12-14H2,1-3H3
InChIKeyZOZTXVBBWRGJNH-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.14
Rot. Bonds6

About 5-[2-(dimethylamino)ethyl]-3-(4-methoxyphenoxy)-2,3-dihydro-1,5-benzothiazepin-4-one

5-[2-(dimethylamino)ethyl]-3-(4-methoxyphenoxy)-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 11653633) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl]-3-(4-methoxyphenoxy)-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyl]-3-(4-methoxyphenoxy)-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID11653633
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name5-[2-(dimethylamino)ethyl]-3-(4-methoxyphenoxy)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc(OC2CSc3ccccc3N(CCN(C)C)C2=O)cc1
InChIInChI=1S/C20H24N2O3S/c1-21(2)12-13-22-17-6-4-5-7-19(17)26-14-18(20(22)23)25-16-10-8-15(24-3)9-11-16/h4-11,18H,12-14H2,1-3H3
InChIKeyZOZTXVBBWRGJNH-UHFFFAOYSA-N
XLogP3.14
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[2-(dimethylamino)ethyl]-3-(4-methoxyphenoxy)-2,3-dihydro-1,5-benzothiazepin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyl]-3-(4-methoxyphenoxy)-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-[2-(dimethylamino)ethyl]-3-(4-methoxyphenoxy)-2,3-dihydro-1,5-benzothiazepin-4-one (CID 11653633) is 5-[2-(dimethylamino)ethyl]-3-(4-methoxyphenoxy)-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-[2-(dimethylamino)ethyl]-3-(4-methoxyphenoxy)-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-[2-(dimethylamino)ethyl]-3-(4-methoxyphenoxy)-2,3-dihydro-1,5-benzothiazepin-4-one is COc1ccc(OC2CSc3ccccc3N(CCN(C)C)C2=O)cc1.
What is the InChIKey of 5-[2-(dimethylamino)ethyl]-3-(4-methoxyphenoxy)-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is ZOZTXVBBWRGJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-17-6-4-5-7-19(17)26-14-18(20(22)23)25-16-10-8-15(24-3)9-11-16/h4-11,18H,12-14H2,1-3H3.
What are the key properties of 5-[2-(dimethylamino)ethyl]-3-(4-methoxyphenoxy)-2,3-dihydro-1,5-benzothiazepin-4-one?
5-[2-(dimethylamino)ethyl]-3-(4-methoxyphenoxy)-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 372.49 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyl]-3-(4-methoxyphenoxy)-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 11653633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).