3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione

C19H27N3O3S — CID 142712223

IUPAC3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione
SMILESCN1CCN(CCCCCOc2cccc(N3C(=O)CSC3=O)c2)CC1
InChIInChI=1S/C19H27N3O3S/c1-20-9-11-21(12-10-20)8-3-2-4-13-25-17-7-5-6-16(14-17)22-18(23)15-26-19(22)24/h5-7,14H,2-4,8-13,15H2,1H3
InChIKeyXTIJVUBUTIEZJN-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.68
Rot. Bonds8

About 3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione

3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione (PubChem CID 142712223) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione
PubChem CID142712223
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione
SMILESCN1CCN(CCCCCOc2cccc(N3C(=O)CSC3=O)c2)CC1
InChIInChI=1S/C19H27N3O3S/c1-20-9-11-21(12-10-20)8-3-2-4-13-25-17-7-5-6-16(14-17)22-18(23)15-26-19(22)24/h5-7,14H,2-4,8-13,15H2,1H3
InChIKeyXTIJVUBUTIEZJN-UHFFFAOYSA-N
XLogP2.68
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione (CID 142712223) is 3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione is CN1CCN(CCCCCOc2cccc(N3C(=O)CSC3=O)c2)CC1.
What is the InChIKey of 3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is XTIJVUBUTIEZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-20-9-11-21(12-10-20)8-3-2-4-13-25-17-7-5-6-16(14-17)22-18(23)15-26-19(22)24/h5-7,14H,2-4,8-13,15H2,1H3.
What are the key properties of 3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione?
3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 377.51 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 142712223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).