3-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]-1,3-thiazolidine-2,4-dione

C18H21ClN6O2S — CID 45379809

IUPAC3-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]-1,3-thiazolidine-2,4-dione
SMILESCN1CCN(c2nc(NCCN3C(=O)CSC3=O)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C18H21ClN6O2S/c1-23-6-8-24(9-7-23)17-21-14-3-2-12(19)10-13(14)16(22-17)20-4-5-25-15(26)11-28-18(25)27/h2-3,10H,4-9,11H2,1H3,(H,20,21,22)
InChIKeyJCUJHXGSSHVHTO-UHFFFAOYSA-N
MW420.93 g/mol
LogP2.14
Rot. Bonds5

About 3-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]-1,3-thiazolidine-2,4-dione

3-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 45379809) has the molecular formula C18H21ClN6O2S and a molecular weight of 420.93 g/mol. Its IUPAC name is 3-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID45379809
Molecular FormulaC18H21ClN6O2S
Molecular Weight420.93 g/mol
Exact Mass420.11
IUPAC Name3-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]-1,3-thiazolidine-2,4-dione
SMILESCN1CCN(c2nc(NCCN3C(=O)CSC3=O)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C18H21ClN6O2S/c1-23-6-8-24(9-7-23)17-21-14-3-2-12(19)10-13(14)16(22-17)20-4-5-25-15(26)11-28-18(25)27/h2-3,10H,4-9,11H2,1H3,(H,20,21,22)
InChIKeyJCUJHXGSSHVHTO-UHFFFAOYSA-N
XLogP2.14
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.93
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]-1,3-thiazolidine-2,4-dione (CID 45379809) is 3-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]-1,3-thiazolidine-2,4-dione is CN1CCN(c2nc(NCCN3C(=O)CSC3=O)c3cc(Cl)ccc3n2)CC1.
What is the InChIKey of 3-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is JCUJHXGSSHVHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O2S/c1-23-6-8-24(9-7-23)17-21-14-3-2-12(19)10-13(14)16(22-17)20-4-5-25-15(26)11-28-18(25)27/h2-3,10H,4-9,11H2,1H3,(H,20,21,22).
What are the key properties of 3-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]-1,3-thiazolidine-2,4-dione?
3-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 420.93 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 45379809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).