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

C21H22N6OS — CID 154584634

IUPAC2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-4-carbonitrile
SMILESN#Cc1csc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)n1
InChIInChI=1S/C21H22N6OS/c22-11-15-13-29-21(24-15)27-8-6-26(7-9-27)12-14-3-4-16-18(10-14)25-20(28)17-2-1-5-23-19(16)17/h3-4,10,13,17H,1-2,5-9,12H2,(H,25,28)
InChIKeySTBBZGLAIBPWQM-UHFFFAOYSA-N
MW406.52 g/mol
LogP2.49
Rot. Bonds3

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

2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-4-carbonitrile (PubChem CID 154584634) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-4-carbonitrile
PubChem CID154584634
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-4-carbonitrile
SMILESN#Cc1csc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)n1
InChIInChI=1S/C21H22N6OS/c22-11-15-13-29-21(24-15)27-8-6-26(7-9-27)12-14-3-4-16-18(10-14)25-20(28)17-2-1-5-23-19(16)17/h3-4,10,13,17H,1-2,5-9,12H2,(H,25,28)
InChIKeySTBBZGLAIBPWQM-UHFFFAOYSA-N
XLogP2.49
TPSA84.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-4-carbonitrile?
The IUPAC name of 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-4-carbonitrile (CID 154584634) is 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-4-carbonitrile is N#Cc1csc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)n1.
What is the InChIKey of 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-4-carbonitrile?
The InChIKey is STBBZGLAIBPWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c22-11-15-13-29-21(24-15)27-8-6-26(7-9-27)12-14-3-4-16-18(10-14)25-20(28)17-2-1-5-23-19(16)17/h3-4,10,13,17H,1-2,5-9,12H2,(H,25,28).
What are the key properties of 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-4-carbonitrile?
2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-4-carbonitrile has a molecular weight of 406.52 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 154584634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).