4-(8-benzylsulfanyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide

C21H25N7OS2 — CID 3060110

IUPAC4-(8-benzylsulfanyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(N3CCNCC3)nc3c(SCc4ccccc4)ncnc23)CC1
InChIInChI=1S/C21H25N7OS2/c29-31-12-10-27(11-13-31)19-17-18(25-21(26-19)28-8-6-22-7-9-28)20(24-15-23-17)30-14-16-4-2-1-3-5-16/h1-5,15,22H,6-14H2
InChIKeyJPLIANZOBQSKQR-UHFFFAOYSA-N
MW455.61 g/mol
LogP1.69
Rot. Bonds5

About 4-(8-benzylsulfanyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide

4-(8-benzylsulfanyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide (PubChem CID 3060110) has the molecular formula C21H25N7OS2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 4-(8-benzylsulfanyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-(8-benzylsulfanyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide
PubChem CID3060110
Molecular FormulaC21H25N7OS2
Molecular Weight455.61 g/mol
Exact Mass455.16
IUPAC Name4-(8-benzylsulfanyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(N3CCNCC3)nc3c(SCc4ccccc4)ncnc23)CC1
InChIInChI=1S/C21H25N7OS2/c29-31-12-10-27(11-13-31)19-17-18(25-21(26-19)28-8-6-22-7-9-28)20(24-15-23-17)30-14-16-4-2-1-3-5-16/h1-5,15,22H,6-14H2
InChIKeyJPLIANZOBQSKQR-UHFFFAOYSA-N
XLogP1.69
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(8-benzylsulfanyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(8-benzylsulfanyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The IUPAC name of 4-(8-benzylsulfanyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide (CID 3060110) is 4-(8-benzylsulfanyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-(8-benzylsulfanyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-(8-benzylsulfanyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide is O=S1CCN(c2nc(N3CCNCC3)nc3c(SCc4ccccc4)ncnc23)CC1.
What is the InChIKey of 4-(8-benzylsulfanyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The InChIKey is JPLIANZOBQSKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7OS2/c29-31-12-10-27(11-13-31)19-17-18(25-21(26-19)28-8-6-22-7-9-28)20(24-15-23-17)30-14-16-4-2-1-3-5-16/h1-5,15,22H,6-14H2.
What are the key properties of 4-(8-benzylsulfanyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide?
4-(8-benzylsulfanyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide has a molecular weight of 455.61 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-benzylsulfanyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide is sourced from PubChem (CID 3060110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).