3-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-1,3-thiazolidine-2,4-dione;hydrochloride

C19H27ClN2O3S — CID 56850925

IUPAC3-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.O=C1CSC(=O)N1CCCCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C19H26N2O3S.ClH/c22-18-14-25-19(23)21(18)12-6-2-1-5-11-20-13-16-10-9-15-7-3-4-8-17(15)24-16;/h3-4,7-8,16,20H,1-2,5-6,9-14H2;1H
InChIKeyZQFYAHGRZCKOAU-UHFFFAOYSA-N
MW398.96 g/mol
LogP3.65
Rot. Bonds9

About 3-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-1,3-thiazolidine-2,4-dione;hydrochloride

3-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 56850925) has the molecular formula C19H27ClN2O3S and a molecular weight of 398.96 g/mol. Its IUPAC name is 3-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID56850925
Molecular FormulaC19H27ClN2O3S
Molecular Weight398.96 g/mol
Exact Mass398.14
IUPAC Name3-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.O=C1CSC(=O)N1CCCCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C19H26N2O3S.ClH/c22-18-14-25-19(23)21(18)12-6-2-1-5-11-20-13-16-10-9-15-7-3-4-8-17(15)24-16;/h3-4,7-8,16,20H,1-2,5-6,9-14H2;1H
InChIKeyZQFYAHGRZCKOAU-UHFFFAOYSA-N
XLogP3.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.96
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of 3-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-1,3-thiazolidine-2,4-dione;hydrochloride (CID 56850925) is 3-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for 3-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-1,3-thiazolidine-2,4-dione;hydrochloride is Cl.O=C1CSC(=O)N1CCCCCCNCC1CCc2ccccc2O1.
What is the InChIKey of 3-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is ZQFYAHGRZCKOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S.ClH/c22-18-14-25-19(23)21(18)12-6-2-1-5-11-20-13-16-10-9-15-7-3-4-8-17(15)24-16;/h3-4,7-8,16,20H,1-2,5-6,9-14H2;1H.
What are the key properties of 3-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
3-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 398.96 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,4-dihydro-2H-chromen-2-ylmethylamino)hexyl]-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 56850925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).