3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-1,3-thiazolidine-2,4-dione;hydrochloride

C18H25ClN2O3S — CID 56850923

IUPAC3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.O=C1CSC(=O)N1CCCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C18H24N2O3S.ClH/c21-17-13-24-18(22)20(17)11-5-1-4-10-19-12-15-9-8-14-6-2-3-7-16(14)23-15;/h2-3,6-7,15,19H,1,4-5,8-13H2;1H
InChIKeyVNGMRVUHEZPTFD-UHFFFAOYSA-N
MW384.93 g/mol
LogP3.26
Rot. Bonds8

About 3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-1,3-thiazolidine-2,4-dione;hydrochloride

3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 56850923) has the molecular formula C18H25ClN2O3S and a molecular weight of 384.93 g/mol. Its IUPAC name is 3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID56850923
Molecular FormulaC18H25ClN2O3S
Molecular Weight384.93 g/mol
Exact Mass384.13
IUPAC Name3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.O=C1CSC(=O)N1CCCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C18H24N2O3S.ClH/c21-17-13-24-18(22)20(17)11-5-1-4-10-19-12-15-9-8-14-6-2-3-7-16(14)23-15;/h2-3,6-7,15,19H,1,4-5,8-13H2;1H
InChIKeyVNGMRVUHEZPTFD-UHFFFAOYSA-N
XLogP3.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.93
LogP ≤ 53.26
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'}

Analyze 3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-1,3-thiazolidine-2,4-dione;hydrochloride 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 3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of 3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-1,3-thiazolidine-2,4-dione;hydrochloride (CID 56850923) is 3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for 3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-1,3-thiazolidine-2,4-dione;hydrochloride is Cl.O=C1CSC(=O)N1CCCCCNCC1CCc2ccccc2O1.
What is the InChIKey of 3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is VNGMRVUHEZPTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S.ClH/c21-17-13-24-18(22)20(17)11-5-1-4-10-19-12-15-9-8-14-6-2-3-7-16(14)23-15;/h2-3,6-7,15,19H,1,4-5,8-13H2;1H.
What are the key properties of 3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 384.93 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 56850923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).