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

C22H23N5OS — CID 154584635

IUPAC5-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)s1
InChIInChI=1S/C22H23N5OS/c23-13-16-4-6-20(29-16)27-10-8-26(9-11-27)14-15-3-5-17-19(12-15)25-22(28)18-2-1-7-24-21(17)18/h3-6,12,18H,1-2,7-11,14H2,(H,25,28)
InChIKeyLEHWMHCUQRDFFV-UHFFFAOYSA-N
MW405.53 g/mol
LogP3.09
Rot. Bonds3

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

5-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]thiophene-2-carbonitrile (PubChem CID 154584635) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 5-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]thiophene-2-carbonitrile
PubChem CID154584635
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name5-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)s1
InChIInChI=1S/C22H23N5OS/c23-13-16-4-6-20(29-16)27-10-8-26(9-11-27)14-15-3-5-17-19(12-15)25-22(28)18-2-1-7-24-21(17)18/h3-6,12,18H,1-2,7-11,14H2,(H,25,28)
InChIKeyLEHWMHCUQRDFFV-UHFFFAOYSA-N
XLogP3.09
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
CID 154584544
N-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-4-carboxamide
CID 154584595
N-ethyl-3-methyl-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide
CID 154584559
8-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
CID 154584510
10-(hydroxymethyl)-8-[[4-(3-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
CID 154584535
8-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
CID 154584505
5-piperidin-1-ylthiophene-2-carbonitrile
CID 83878239
3-chloro-N-methyl-4-[4-[(10-methyl-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide
CID 154584530
4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]benzonitrile
CID 75236193
2,6-difluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile
CID 58324427
3-fluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile
CID 46864918
4-[4-[[(10R)-9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzonitrile
CID 46864478

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]thiophene-2-carbonitrile (CID 154584635) is 5-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]thiophene-2-carbonitrile is N#Cc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)s1.
What is the InChIKey of 5-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]thiophene-2-carbonitrile?
The InChIKey is LEHWMHCUQRDFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c23-13-16-4-6-20(29-16)27-10-8-26(9-11-27)14-15-3-5-17-19(12-15)25-22(28)18-2-1-7-24-21(17)18/h3-6,12,18H,1-2,7-11,14H2,(H,25,28).
What are the key properties of 5-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]thiophene-2-carbonitrile?
5-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]thiophene-2-carbonitrile has a molecular weight of 405.53 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 154584635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).