4-[6-chloro-7-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpteridin-4-yl]-1,4-thiazinane 1-oxide

C18H25ClN8O2S2 — CID 13371670

IUPAC4-[6-chloro-7-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpteridin-4-yl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc3nc(N4CCNCC4)nc(N4CCS(=O)CC4)c3nc2Cl)CC1
InChIInChI=1S/C18H25ClN8O2S2/c19-14-17(26-7-11-31(29)12-8-26)22-15-13(21-14)16(25-5-9-30(28)10-6-25)24-18(23-15)27-3-1-20-2-4-27/h20H,1-12H2
InChIKeyGSZULPBSXYCFAV-UHFFFAOYSA-N
MW485.04 g/mol
LogP-0.38
Rot. Bonds3

About 4-[6-chloro-7-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpteridin-4-yl]-1,4-thiazinane 1-oxide

4-[6-chloro-7-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpteridin-4-yl]-1,4-thiazinane 1-oxide (PubChem CID 13371670) has the molecular formula C18H25ClN8O2S2 and a molecular weight of 485.04 g/mol. Its IUPAC name is 4-[6-chloro-7-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpteridin-4-yl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[6-chloro-7-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpteridin-4-yl]-1,4-thiazinane 1-oxide
PubChem CID13371670
Molecular FormulaC18H25ClN8O2S2
Molecular Weight485.04 g/mol
Exact Mass484.12
IUPAC Name4-[6-chloro-7-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpteridin-4-yl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc3nc(N4CCNCC4)nc(N4CCS(=O)CC4)c3nc2Cl)CC1
InChIInChI=1S/C18H25ClN8O2S2/c19-14-17(26-7-11-31(29)12-8-26)22-15-13(21-14)16(25-5-9-30(28)10-6-25)24-18(23-15)27-3-1-20-2-4-27/h20H,1-12H2
InChIKeyGSZULPBSXYCFAV-UHFFFAOYSA-N
XLogP-0.38
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.04
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-7-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpteridin-4-yl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[6-chloro-7-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpteridin-4-yl]-1,4-thiazinane 1-oxide (CID 13371670) is 4-[6-chloro-7-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpteridin-4-yl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[6-chloro-7-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpteridin-4-yl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[6-chloro-7-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpteridin-4-yl]-1,4-thiazinane 1-oxide is O=S1CCN(c2nc3nc(N4CCNCC4)nc(N4CCS(=O)CC4)c3nc2Cl)CC1.
What is the InChIKey of 4-[6-chloro-7-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpteridin-4-yl]-1,4-thiazinane 1-oxide?
The InChIKey is GSZULPBSXYCFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN8O2S2/c19-14-17(26-7-11-31(29)12-8-26)22-15-13(21-14)16(25-5-9-30(28)10-6-25)24-18(23-15)27-3-1-20-2-4-27/h20H,1-12H2.
What are the key properties of 4-[6-chloro-7-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpteridin-4-yl]-1,4-thiazinane 1-oxide?
4-[6-chloro-7-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpteridin-4-yl]-1,4-thiazinane 1-oxide has a molecular weight of 485.04 g/mol, XLogP of -0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-7-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpteridin-4-yl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 13371670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).