2-[4-[(10-fluoro-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carbonitrile

C21H21FN6OS — CID 154584666

IUPAC2-[4-[(10-fluoro-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(N2CCN(Cc3cc(F)c4c(c3)NC(=O)C3CCCN=C43)CC2)s1
InChIInChI=1S/C21H21FN6OS/c22-16-8-13(9-17-18(16)19-15(20(29)26-17)2-1-3-24-19)12-27-4-6-28(7-5-27)21-25-11-14(10-23)30-21/h8-9,11,15H,1-7,12H2,(H,26,29)
InChIKeyJRKLBLNMKTWATN-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.63
Rot. Bonds3

About 2-[4-[(10-fluoro-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carbonitrile

2-[4-[(10-fluoro-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carbonitrile (PubChem CID 154584666) has the molecular formula C21H21FN6OS and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-[4-[(10-fluoro-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[(10-fluoro-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carbonitrile
PubChem CID154584666
Molecular FormulaC21H21FN6OS
Molecular Weight424.51 g/mol
Exact Mass424.15
IUPAC Name2-[4-[(10-fluoro-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(N2CCN(Cc3cc(F)c4c(c3)NC(=O)C3CCCN=C43)CC2)s1
InChIInChI=1S/C21H21FN6OS/c22-16-8-13(9-17-18(16)19-15(20(29)26-17)2-1-3-24-19)12-27-4-6-28(7-5-27)21-25-11-14(10-23)30-21/h8-9,11,15H,1-7,12H2,(H,26,29)
InChIKeyJRKLBLNMKTWATN-UHFFFAOYSA-N
XLogP2.63
TPSA84.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(10-fluoro-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carbonitrile with MolForge

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Related Compounds

US11319299, Example 615
CID 164608182
(S)-6-(2-(2-amino-3-(4-(trifluoromethyl)phenyl)propylamino)thiazol-5-yl)-3,4-dihydroquinolin-2(1H)-one
CID 23654066
US11319299, Example 685
CID 164608214
US11319299, Example 686
CID 164608215
US11319299, Example 687
CID 164608216
US11319299, Example 688
CID 164608217
US11319299, Example 690
CID 164608218
US11319299, Example 696
CID 164608222
US10464919, Example 98
CID 154584593
US10464919, Example 139
CID 154584634
US10464919, Example 141
CID 154584636
US10464919, Example 142
CID 154584637

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(10-fluoro-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[4-[(10-fluoro-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carbonitrile (CID 154584666) is 2-[4-[(10-fluoro-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[4-[(10-fluoro-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[4-[(10-fluoro-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carbonitrile is N#Cc1cnc(N2CCN(Cc3cc(F)c4c(c3)NC(=O)C3CCCN=C43)CC2)s1.
What is the InChIKey of 2-[4-[(10-fluoro-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carbonitrile?
The InChIKey is JRKLBLNMKTWATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6OS/c22-16-8-13(9-17-18(16)19-15(20(29)26-17)2-1-3-24-19)12-27-4-6-28(7-5-27)21-25-11-14(10-23)30-21/h8-9,11,15H,1-7,12H2,(H,26,29).
What are the key properties of 2-[4-[(10-fluoro-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carbonitrile?
2-[4-[(10-fluoro-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carbonitrile has a molecular weight of 424.51 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(10-fluoro-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 154584666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).