ethyl 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate

C23H27N5O3S — CID 154584636

IUPACethyl 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)s1
InChIInChI=1S/C23H27N5O3S/c1-2-31-22(30)19-13-25-23(32-19)28-10-8-27(9-11-28)14-15-5-6-16-18(12-15)26-21(29)17-4-3-7-24-20(16)17/h5-6,12-13,17H,2-4,7-11,14H2,1H3,(H,26,29)
InChIKeyOWFQYBBDWRTYIB-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.79
Rot. Bonds5

About ethyl 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate

ethyl 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 154584636) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is ethyl 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID154584636
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Nameethyl 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)s1
InChIInChI=1S/C23H27N5O3S/c1-2-31-22(30)19-13-25-23(32-19)28-10-8-27(9-11-28)14-15-5-6-16-18(12-15)26-21(29)17-4-3-7-24-20(16)17/h5-6,12-13,17H,2-4,7-11,14H2,1H3,(H,26,29)
InChIKeyOWFQYBBDWRTYIB-UHFFFAOYSA-N
XLogP2.79
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate (CID 154584636) is ethyl 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)s1.
What is the InChIKey of ethyl 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is OWFQYBBDWRTYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-2-31-22(30)19-13-25-23(32-19)28-10-8-27(9-11-28)14-15-5-6-16-18(12-15)26-21(29)17-4-3-7-24-20(16)17/h5-6,12-13,17H,2-4,7-11,14H2,1H3,(H,26,29).
What are the key properties of ethyl 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 453.57 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 154584636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).