2-[3-[2-(4-ethoxycyclohepta-1,3,5-trien-1-yl)ethylamino]-2-oxopropyl]-[1,2]thiazolo[5,4-b]pyridin-3-one

C20H23N3O3S — CID 134187214

IUPAC2-[3-[2-(4-ethoxycyclohepta-1,3,5-trien-1-yl)ethylamino]-2-oxopropyl]-[1,2]thiazolo[5,4-b]pyridin-3-one
SMILESCCOC1=CC=C(CCNCC(=O)Cn2sc3ncccc3c2=O)CC=C1
InChIInChI=1S/C20H23N3O3S/c1-2-26-17-6-3-5-15(8-9-17)10-12-21-13-16(24)14-23-20(25)18-7-4-11-22-19(18)27-23/h3-4,6-9,11,21H,2,5,10,12-14H2,1H3
InChIKeyACXPMNBYCKTRGU-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.81
Rot. Bonds9

About 2-[3-[2-(4-ethoxycyclohepta-1,3,5-trien-1-yl)ethylamino]-2-oxopropyl]-[1,2]thiazolo[5,4-b]pyridin-3-one

2-[3-[2-(4-ethoxycyclohepta-1,3,5-trien-1-yl)ethylamino]-2-oxopropyl]-[1,2]thiazolo[5,4-b]pyridin-3-one (PubChem CID 134187214) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[3-[2-(4-ethoxycyclohepta-1,3,5-trien-1-yl)ethylamino]-2-oxopropyl]-[1,2]thiazolo[5,4-b]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[2-(4-ethoxycyclohepta-1,3,5-trien-1-yl)ethylamino]-2-oxopropyl]-[1,2]thiazolo[5,4-b]pyridin-3-one
PubChem CID134187214
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-[3-[2-(4-ethoxycyclohepta-1,3,5-trien-1-yl)ethylamino]-2-oxopropyl]-[1,2]thiazolo[5,4-b]pyridin-3-one
SMILESCCOC1=CC=C(CCNCC(=O)Cn2sc3ncccc3c2=O)CC=C1
InChIInChI=1S/C20H23N3O3S/c1-2-26-17-6-3-5-15(8-9-17)10-12-21-13-16(24)14-23-20(25)18-7-4-11-22-19(18)27-23/h3-4,6-9,11,21H,2,5,10,12-14H2,1H3
InChIKeyACXPMNBYCKTRGU-UHFFFAOYSA-N
XLogP2.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-ethoxycyclohepta-1,3,5-trien-1-yl)ethylamino]-2-oxopropyl]-[1,2]thiazolo[5,4-b]pyridin-3-one?
The IUPAC name of 2-[3-[2-(4-ethoxycyclohepta-1,3,5-trien-1-yl)ethylamino]-2-oxopropyl]-[1,2]thiazolo[5,4-b]pyridin-3-one (CID 134187214) is 2-[3-[2-(4-ethoxycyclohepta-1,3,5-trien-1-yl)ethylamino]-2-oxopropyl]-[1,2]thiazolo[5,4-b]pyridin-3-one.
What is the SMILES notation for 2-[3-[2-(4-ethoxycyclohepta-1,3,5-trien-1-yl)ethylamino]-2-oxopropyl]-[1,2]thiazolo[5,4-b]pyridin-3-one?
The canonical SMILES for 2-[3-[2-(4-ethoxycyclohepta-1,3,5-trien-1-yl)ethylamino]-2-oxopropyl]-[1,2]thiazolo[5,4-b]pyridin-3-one is CCOC1=CC=C(CCNCC(=O)Cn2sc3ncccc3c2=O)CC=C1.
What is the InChIKey of 2-[3-[2-(4-ethoxycyclohepta-1,3,5-trien-1-yl)ethylamino]-2-oxopropyl]-[1,2]thiazolo[5,4-b]pyridin-3-one?
The InChIKey is ACXPMNBYCKTRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-2-26-17-6-3-5-15(8-9-17)10-12-21-13-16(24)14-23-20(25)18-7-4-11-22-19(18)27-23/h3-4,6-9,11,21H,2,5,10,12-14H2,1H3.
What are the key properties of 2-[3-[2-(4-ethoxycyclohepta-1,3,5-trien-1-yl)ethylamino]-2-oxopropyl]-[1,2]thiazolo[5,4-b]pyridin-3-one?
2-[3-[2-(4-ethoxycyclohepta-1,3,5-trien-1-yl)ethylamino]-2-oxopropyl]-[1,2]thiazolo[5,4-b]pyridin-3-one has a molecular weight of 385.49 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-ethoxycyclohepta-1,3,5-trien-1-yl)ethylamino]-2-oxopropyl]-[1,2]thiazolo[5,4-b]pyridin-3-one is sourced from PubChem (CID 134187214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).