2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

C22H30N4O2S — CID 139610309

IUPAC2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCCCOc2cccc(CN3CCCCC3)c2)nc2c1CSCC2
InChIInChI=1S/C22H30N4O2S/c27-21-19-16-29-13-8-20(19)24-22(25-21)23-9-5-12-28-18-7-4-6-17(14-18)15-26-10-2-1-3-11-26/h4,6-7,14H,1-3,5,8-13,15-16H2,(H2,23,24,25,27)
InChIKeyNPFSAZQENOFSKZ-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.43
Rot. Bonds8

About 2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (PubChem CID 139610309) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
PubChem CID139610309
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCCCOc2cccc(CN3CCCCC3)c2)nc2c1CSCC2
InChIInChI=1S/C22H30N4O2S/c27-21-19-16-29-13-8-20(19)24-22(25-21)23-9-5-12-28-18-7-4-6-17(14-18)15-26-10-2-1-3-11-26/h4,6-7,14H,1-3,5,8-13,15-16H2,(H2,23,24,25,27)
InChIKeyNPFSAZQENOFSKZ-UHFFFAOYSA-N
XLogP3.43
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (CID 139610309) is 2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(NCCCOc2cccc(CN3CCCCC3)c2)nc2c1CSCC2.
What is the InChIKey of 2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The InChIKey is NPFSAZQENOFSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c27-21-19-16-29-13-8-20(19)24-22(25-21)23-9-5-12-28-18-7-4-6-17(14-18)15-26-10-2-1-3-11-26/h4,6-7,14H,1-3,5,8-13,15-16H2,(H2,23,24,25,27).
What are the key properties of 2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one has a molecular weight of 414.58 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 139610309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).