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

C25H31N5O2S2 — CID 46383098

IUPAC5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(4-methylpiperidin-1-yl)-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCC1CCN(c2nc3nc(SCC(=O)N4CCc5ccccc5C4)n(C(C)C)c(=O)c3s2)CC1
InChIInChI=1S/C25H31N5O2S2/c1-16(2)30-23(32)21-22(26-24(34-21)28-11-8-17(3)9-12-28)27-25(30)33-15-20(31)29-13-10-18-6-4-5-7-19(18)14-29/h4-7,16-17H,8-15H2,1-3H3
InChIKeyFVYNJSVMETUMIS-UHFFFAOYSA-N
MW497.69 g/mol
LogP4.35
Rot. Bonds5

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

5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(4-methylpiperidin-1-yl)-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 46383098) has the molecular formula C25H31N5O2S2 and a molecular weight of 497.69 g/mol. Its IUPAC name is 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(4-methylpiperidin-1-yl)-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(4-methylpiperidin-1-yl)-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID46383098
Molecular FormulaC25H31N5O2S2
Molecular Weight497.69 g/mol
Exact Mass497.19
IUPAC Name5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(4-methylpiperidin-1-yl)-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCC1CCN(c2nc3nc(SCC(=O)N4CCc5ccccc5C4)n(C(C)C)c(=O)c3s2)CC1
InChIInChI=1S/C25H31N5O2S2/c1-16(2)30-23(32)21-22(26-24(34-21)28-11-8-17(3)9-12-28)27-25(30)33-15-20(31)29-13-10-18-6-4-5-7-19(18)14-29/h4-7,16-17H,8-15H2,1-3H3
InChIKeyFVYNJSVMETUMIS-UHFFFAOYSA-N
XLogP4.35
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.69
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(4-methylpiperidin-1-yl)-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one with MolForge

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Related Compounds

N-(3,5-dimethylphenyl)-2-[[2-(4-methylpiperidin-1-yl)-7-oxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 53205703
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one
CID 42888794
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-methoxypropan-2-yl)quinazolin-4-one
CID 15944947
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2599384
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 42205065
2-(1-cyclopropylimidazol-2-yl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 42257652
N-(3,5-dimethylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205596
N-(4-chloro-2-fluorophenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205890
N-(2-methylphenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 50833061
2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 21373800
N-(2-fluoro-4-methylphenyl)-2-[[2-(4-methylpiperidin-1-yl)-7-oxo-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 53206552
N-(2,4-dimethylphenyl)-2-[[6-ethyl-2-(4-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 53205629

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(4-methylpiperidin-1-yl)-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(4-methylpiperidin-1-yl)-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 46383098) is 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(4-methylpiperidin-1-yl)-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(4-methylpiperidin-1-yl)-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(4-methylpiperidin-1-yl)-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CC1CCN(c2nc3nc(SCC(=O)N4CCc5ccccc5C4)n(C(C)C)c(=O)c3s2)CC1.
What is the InChIKey of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(4-methylpiperidin-1-yl)-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is FVYNJSVMETUMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S2/c1-16(2)30-23(32)21-22(26-24(34-21)28-11-8-17(3)9-12-28)27-25(30)33-15-20(31)29-13-10-18-6-4-5-7-19(18)14-29/h4-7,16-17H,8-15H2,1-3H3.
What are the key properties of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(4-methylpiperidin-1-yl)-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(4-methylpiperidin-1-yl)-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 497.69 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(4-methylpiperidin-1-yl)-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 46383098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).