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

C20H23N5OS — CID 154584593

IUPAC8-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESO=C1Nc2cc(CN3CCN(c4nccs4)CC3)ccc2C2=NCCCC12
InChIInChI=1S/C20H23N5OS/c26-19-16-2-1-5-21-18(16)15-4-3-14(12-17(15)23-19)13-24-7-9-25(10-8-24)20-22-6-11-27-20/h3-4,6,11-12,16H,1-2,5,7-10,13H2,(H,23,26)
InChIKeyRDDGSVHWDFWNFI-UHFFFAOYSA-N
MW381.51 g/mol
LogP2.62
Rot. Bonds3

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

8-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (PubChem CID 154584593) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 8-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name8-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
PubChem CID154584593
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name8-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESO=C1Nc2cc(CN3CCN(c4nccs4)CC3)ccc2C2=NCCCC12
InChIInChI=1S/C20H23N5OS/c26-19-16-2-1-5-21-18(16)15-4-3-14(12-17(15)23-19)13-24-7-9-25(10-8-24)20-22-6-11-27-20/h3-4,6,11-12,16H,1-2,5,7-10,13H2,(H,23,26)
InChIKeyRDDGSVHWDFWNFI-UHFFFAOYSA-N
XLogP2.62
TPSA60.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The IUPAC name of 8-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (CID 154584593) is 8-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one.
What is the SMILES notation for 8-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The canonical SMILES for 8-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is O=C1Nc2cc(CN3CCN(c4nccs4)CC3)ccc2C2=NCCCC12.
What is the InChIKey of 8-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The InChIKey is RDDGSVHWDFWNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c26-19-16-2-1-5-21-18(16)15-4-3-14(12-17(15)23-19)13-24-7-9-25(10-8-24)20-22-6-11-27-20/h3-4,6,11-12,16H,1-2,5,7-10,13H2,(H,23,26).
What are the key properties of 8-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
8-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one has a molecular weight of 381.51 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 154584593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).