2-[[1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-4-yl]methyl]isoindole-1,3-dione

C21H20N4O3S — CID 47059782

IUPAC2-[[1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C21H20N4O3S/c26-18-11-15(22-21-24(18)9-10-29-21)13-23-7-5-14(6-8-23)12-25-19(27)16-3-1-2-4-17(16)20(25)28/h1-4,9-11,14H,5-8,12-13H2
InChIKeyRTGLNTYVNBHYTA-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.26
Rot. Bonds4

About 2-[[1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-4-yl]methyl]isoindole-1,3-dione

2-[[1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-4-yl]methyl]isoindole-1,3-dione (PubChem CID 47059782) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[[1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-4-yl]methyl]isoindole-1,3-dione
PubChem CID47059782
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name2-[[1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C21H20N4O3S/c26-18-11-15(22-21-24(18)9-10-29-21)13-23-7-5-14(6-8-23)12-25-19(27)16-3-1-2-4-17(16)20(25)28/h1-4,9-11,14H,5-8,12-13H2
InChIKeyRTGLNTYVNBHYTA-UHFFFAOYSA-N
XLogP2.26
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-aminopiperidin-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 119908074
7-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 119926608
7-[[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 91832153
7-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 79410044
7-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42893368
7-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 9394297
7-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42948142
7-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 6464319
7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 18137944
7-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 112798840
7-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 6464868
7-[[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42939448

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-4-yl]methyl]isoindole-1,3-dione (CID 47059782) is 2-[[1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-4-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC1CCN(Cc2cc(=O)n3ccsc3n2)CC1.
What is the InChIKey of 2-[[1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is RTGLNTYVNBHYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c26-18-11-15(22-21-24(18)9-10-29-21)13-23-7-5-14(6-8-23)12-25-19(27)16-3-1-2-4-17(16)20(25)28/h1-4,9-11,14H,5-8,12-13H2.
What are the key properties of 2-[[1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-4-yl]methyl]isoindole-1,3-dione?
2-[[1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 408.48 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 47059782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).