2-(4-methylpiperidin-1-yl)-6-propan-2-yl-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C14H20N4OS2 — CID 50743625

IUPAC2-(4-methylpiperidin-1-yl)-6-propan-2-yl-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCC1CCN(c2nc3[nH]c(=S)n(C(C)C)c(=O)c3s2)CC1
InChIInChI=1S/C14H20N4OS2/c1-8(2)18-12(19)10-11(15-13(18)20)16-14(21-10)17-6-4-9(3)5-7-17/h8-9H,4-7H2,1-3H3,(H,15,20)
InChIKeyAYGMUYJJZBLCJX-UHFFFAOYSA-N
MW324.48 g/mol
LogP3.33
Rot. Bonds2

About 2-(4-methylpiperidin-1-yl)-6-propan-2-yl-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

2-(4-methylpiperidin-1-yl)-6-propan-2-yl-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 50743625) has the molecular formula C14H20N4OS2 and a molecular weight of 324.48 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-6-propan-2-yl-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-6-propan-2-yl-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID50743625
Molecular FormulaC14H20N4OS2
Molecular Weight324.48 g/mol
Exact Mass324.11
IUPAC Name2-(4-methylpiperidin-1-yl)-6-propan-2-yl-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCC1CCN(c2nc3[nH]c(=S)n(C(C)C)c(=O)c3s2)CC1
InChIInChI=1S/C14H20N4OS2/c1-8(2)18-12(19)10-11(15-13(18)20)16-14(21-10)17-6-4-9(3)5-7-17/h8-9H,4-7H2,1-3H3,(H,15,20)
InChIKeyAYGMUYJJZBLCJX-UHFFFAOYSA-N
XLogP3.33
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)-6-propan-2-yl-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-6-propan-2-yl-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 50743625) is 2-(4-methylpiperidin-1-yl)-6-propan-2-yl-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-6-propan-2-yl-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-6-propan-2-yl-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CC1CCN(c2nc3[nH]c(=S)n(C(C)C)c(=O)c3s2)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-6-propan-2-yl-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is AYGMUYJJZBLCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS2/c1-8(2)18-12(19)10-11(15-13(18)20)16-14(21-10)17-6-4-9(3)5-7-17/h8-9H,4-7H2,1-3H3,(H,15,20).
What are the key properties of 2-(4-methylpiperidin-1-yl)-6-propan-2-yl-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
2-(4-methylpiperidin-1-yl)-6-propan-2-yl-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 324.48 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-6-propan-2-yl-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 50743625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).