7-[[4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C22H22N4O4S — CID 112798896

IUPAC7-[[4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc2c(CN3CCN(Cc4cc(=O)n5ccsc5n4)CC3)cc(=O)oc2c1
InChIInChI=1S/C22H22N4O4S/c1-29-17-2-3-18-15(10-21(28)30-19(18)12-17)13-24-4-6-25(7-5-24)14-16-11-20(27)26-8-9-31-22(26)23-16/h2-3,8-12H,4-7,13-14H2,1H3
InChIKeyJJWVPGPPUAUDHN-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.19
Rot. Bonds5

About 7-[[4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 112798896) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 7-[[4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID112798896
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name7-[[4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc2c(CN3CCN(Cc4cc(=O)n5ccsc5n4)CC3)cc(=O)oc2c1
InChIInChI=1S/C22H22N4O4S/c1-29-17-2-3-18-15(10-21(28)30-19(18)12-17)13-24-4-6-25(7-5-24)14-16-11-20(27)26-8-9-31-22(26)23-16/h2-3,8-12H,4-7,13-14H2,1H3
InChIKeyJJWVPGPPUAUDHN-UHFFFAOYSA-N
XLogP2.19
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 112798896) is 7-[[4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is COc1ccc2c(CN3CCN(Cc4cc(=O)n5ccsc5n4)CC3)cc(=O)oc2c1.
What is the InChIKey of 7-[[4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is JJWVPGPPUAUDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-29-17-2-3-18-15(10-21(28)30-19(18)12-17)13-24-4-6-25(7-5-24)14-16-11-20(27)26-8-9-31-22(26)23-16/h2-3,8-12H,4-7,13-14H2,1H3.
What are the key properties of 7-[[4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 438.51 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 112798896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).