1-[4-(4-thiomorpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)piperazin-1-yl]ethanone

C17H22N6OS — CID 54005762

IUPAC1-[4-(4-thiomorpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N3CCSCC3)c3ncccc3n2)CC1
InChIInChI=1S/C17H22N6OS/c1-13(24)21-5-7-23(8-6-21)17-19-14-3-2-4-18-15(14)16(20-17)22-9-11-25-12-10-22/h2-4H,5-12H2,1H3
InChIKeyKOTSRAADVKDTJA-UHFFFAOYSA-N
MW358.47 g/mol
LogP1.25
Rot. Bonds2

About 1-[4-(4-thiomorpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)piperazin-1-yl]ethanone

1-[4-(4-thiomorpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)piperazin-1-yl]ethanone (PubChem CID 54005762) has the molecular formula C17H22N6OS and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-[4-(4-thiomorpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-thiomorpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)piperazin-1-yl]ethanone
PubChem CID54005762
Molecular FormulaC17H22N6OS
Molecular Weight358.47 g/mol
Exact Mass358.16
IUPAC Name1-[4-(4-thiomorpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N3CCSCC3)c3ncccc3n2)CC1
InChIInChI=1S/C17H22N6OS/c1-13(24)21-5-7-23(8-6-21)17-19-14-3-2-4-18-15(14)16(20-17)22-9-11-25-12-10-22/h2-4H,5-12H2,1H3
InChIKeyKOTSRAADVKDTJA-UHFFFAOYSA-N
XLogP1.25
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-thiomorpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-thiomorpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)piperazin-1-yl]ethanone (CID 54005762) is 1-[4-(4-thiomorpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-thiomorpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-thiomorpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(N3CCSCC3)c3ncccc3n2)CC1.
What is the InChIKey of 1-[4-(4-thiomorpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)piperazin-1-yl]ethanone?
The InChIKey is KOTSRAADVKDTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6OS/c1-13(24)21-5-7-23(8-6-21)17-19-14-3-2-4-18-15(14)16(20-17)22-9-11-25-12-10-22/h2-4H,5-12H2,1H3.
What are the key properties of 1-[4-(4-thiomorpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)piperazin-1-yl]ethanone?
1-[4-(4-thiomorpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)piperazin-1-yl]ethanone has a molecular weight of 358.47 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-thiomorpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 54005762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).