7-[[2-[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C16H22N4O3S2 — CID 167854059

IUPAC7-[[2-[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCNCC1(O)CCCN(C(=O)CSCc2cc(=O)n3ccsc3n2)C1
InChIInChI=1S/C16H22N4O3S2/c1-17-10-16(23)3-2-4-19(11-16)14(22)9-24-8-12-7-13(21)20-5-6-25-15(20)18-12/h5-7,17,23H,2-4,8-11H2,1H3
InChIKeyJMOGUSSOWFHCJW-UHFFFAOYSA-N
MW382.51 g/mol
LogP0.56
Rot. Bonds6

About 7-[[2-[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[2-[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 167854059) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 7-[[2-[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[2-[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID167854059
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC Name7-[[2-[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCNCC1(O)CCCN(C(=O)CSCc2cc(=O)n3ccsc3n2)C1
InChIInChI=1S/C16H22N4O3S2/c1-17-10-16(23)3-2-4-19(11-16)14(22)9-24-8-12-7-13(21)20-5-6-25-15(20)18-12/h5-7,17,23H,2-4,8-11H2,1H3
InChIKeyJMOGUSSOWFHCJW-UHFFFAOYSA-N
XLogP0.56
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[[2-[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one 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 7-[[2-[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[2-[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 167854059) is 7-[[2-[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[2-[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[2-[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CNCC1(O)CCCN(C(=O)CSCc2cc(=O)n3ccsc3n2)C1.
What is the InChIKey of 7-[[2-[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is JMOGUSSOWFHCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-17-10-16(23)3-2-4-19(11-16)14(22)9-24-8-12-7-13(21)20-5-6-25-15(20)18-12/h5-7,17,23H,2-4,8-11H2,1H3.
What are the key properties of 7-[[2-[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[2-[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 382.51 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 167854059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).