2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

C18H22N4O2S — CID 155522687

IUPAC2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)CSCC4)CC2)cc1
InChIInChI=1S/C18H22N4O2S/c1-24-14-4-2-13(3-5-14)21-7-9-22(10-8-21)18-19-16-6-11-25-12-15(16)17(23)20-18/h2-5H,6-12H2,1H3,(H,19,20,23)
InChIKeySKGIFHCXRRJZOC-UHFFFAOYSA-N
MW358.47 g/mol
LogP1.89
Rot. Bonds3

About 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (PubChem CID 155522687) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
PubChem CID155522687
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)CSCC4)CC2)cc1
InChIInChI=1S/C18H22N4O2S/c1-24-14-4-2-13(3-5-14)21-7-9-22(10-8-21)18-19-16-6-11-25-12-15(16)17(23)20-18/h2-5H,6-12H2,1H3,(H,19,20,23)
InChIKeySKGIFHCXRRJZOC-UHFFFAOYSA-N
XLogP1.89
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (CID 155522687) is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is COc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)CSCC4)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The InChIKey is SKGIFHCXRRJZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-24-14-4-2-13(3-5-14)21-7-9-22(10-8-21)18-19-16-6-11-25-12-15(16)17(23)20-18/h2-5H,6-12H2,1H3,(H,19,20,23).
What are the key properties of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one has a molecular weight of 358.47 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 155522687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).