2-[4-[2-(5-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperazin-1-yl]ethyl acetate

C16H19ClN4O4S — CID 14423127

IUPAC2-[4-[2-(5-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(C(=O)Cn2c(=O)sc3nc(Cl)ccc32)CC1
InChIInChI=1S/C16H19ClN4O4S/c1-11(22)25-9-8-19-4-6-20(7-5-19)14(23)10-21-12-2-3-13(17)18-15(12)26-16(21)24/h2-3H,4-10H2,1H3
InChIKeyLAKIFCSTTPWPBU-UHFFFAOYSA-N
MW398.87 g/mol
LogP0.82
Rot. Bonds5

About 2-[4-[2-(5-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperazin-1-yl]ethyl acetate

2-[4-[2-(5-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperazin-1-yl]ethyl acetate (PubChem CID 14423127) has the molecular formula C16H19ClN4O4S and a molecular weight of 398.87 g/mol. Its IUPAC name is 2-[4-[2-(5-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperazin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[2-(5-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperazin-1-yl]ethyl acetate
PubChem CID14423127
Molecular FormulaC16H19ClN4O4S
Molecular Weight398.87 g/mol
Exact Mass398.08
IUPAC Name2-[4-[2-(5-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(C(=O)Cn2c(=O)sc3nc(Cl)ccc32)CC1
InChIInChI=1S/C16H19ClN4O4S/c1-11(22)25-9-8-19-4-6-20(7-5-19)14(23)10-21-12-2-3-13(17)18-15(12)26-16(21)24/h2-3H,4-10H2,1H3
InChIKeyLAKIFCSTTPWPBU-UHFFFAOYSA-N
XLogP0.82
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperazin-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[2-(5-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperazin-1-yl]ethyl acetate (CID 14423127) is 2-[4-[2-(5-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperazin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[2-(5-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperazin-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[2-(5-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperazin-1-yl]ethyl acetate is CC(=O)OCCN1CCN(C(=O)Cn2c(=O)sc3nc(Cl)ccc32)CC1.
What is the InChIKey of 2-[4-[2-(5-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperazin-1-yl]ethyl acetate?
The InChIKey is LAKIFCSTTPWPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O4S/c1-11(22)25-9-8-19-4-6-20(7-5-19)14(23)10-21-12-2-3-13(17)18-15(12)26-16(21)24/h2-3H,4-10H2,1H3.
What are the key properties of 2-[4-[2-(5-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperazin-1-yl]ethyl acetate?
2-[4-[2-(5-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperazin-1-yl]ethyl acetate has a molecular weight of 398.87 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperazin-1-yl]ethyl acetate is sourced from PubChem (CID 14423127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).