3-(4-methoxyphenyl)-7-[4-(4-nitrophenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine

C22H20N6O3S — CID 3219872

IUPAC3-(4-methoxyphenyl)-7-[4-(4-nitrophenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine
SMILESCOc1ccc(-c2nsc3c(N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)ncnc23)cc1
InChIInChI=1S/C22H20N6O3S/c1-31-18-8-2-15(3-9-18)19-20-21(32-25-19)22(24-14-23-20)27-12-10-26(11-13-27)16-4-6-17(7-5-16)28(29)30/h2-9,14H,10-13H2,1H3
InChIKeyLKROCRVFYPNYOQ-UHFFFAOYSA-N
MW448.51 g/mol
LogP4.00
Rot. Bonds5

About 3-(4-methoxyphenyl)-7-[4-(4-nitrophenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine

3-(4-methoxyphenyl)-7-[4-(4-nitrophenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine (PubChem CID 3219872) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-7-[4-(4-nitrophenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-7-[4-(4-nitrophenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine
PubChem CID3219872
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name3-(4-methoxyphenyl)-7-[4-(4-nitrophenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine
SMILESCOc1ccc(-c2nsc3c(N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)ncnc23)cc1
InChIInChI=1S/C22H20N6O3S/c1-31-18-8-2-15(3-9-18)19-20-21(32-25-19)22(24-14-23-20)27-12-10-26(11-13-27)16-4-6-17(7-5-16)28(29)30/h2-9,14H,10-13H2,1H3
InChIKeyLKROCRVFYPNYOQ-UHFFFAOYSA-N
XLogP4.00
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-7-[4-(4-methoxyphenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine
CID 1468978
7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(4-nitrophenyl)-[1,2]thiazolo[4,5-d]pyrimidine
CID 3219895
N-cyclohexyl-4-[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carboxamide
CID 3299993
N-(2-methoxyphenyl)-4-[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carboxamide
CID 1462091
[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 1462179
[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 1462180
3-(4-methoxyphenyl)-7-[(2R)-2-methylpiperidin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine
CID 1462060
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490866
6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 23490857
[4-[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 1461980
N-(3,4-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485436
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-7-[4-(4-nitrophenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 3-(4-methoxyphenyl)-7-[4-(4-nitrophenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine (CID 3219872) is 3-(4-methoxyphenyl)-7-[4-(4-nitrophenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-(4-methoxyphenyl)-7-[4-(4-nitrophenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-(4-methoxyphenyl)-7-[4-(4-nitrophenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine is COc1ccc(-c2nsc3c(N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)ncnc23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-7-[4-(4-nitrophenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine?
The InChIKey is LKROCRVFYPNYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-31-18-8-2-15(3-9-18)19-20-21(32-25-19)22(24-14-23-20)27-12-10-26(11-13-27)16-4-6-17(7-5-16)28(29)30/h2-9,14H,10-13H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-7-[4-(4-nitrophenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine?
3-(4-methoxyphenyl)-7-[4-(4-nitrophenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine has a molecular weight of 448.51 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-7-[4-(4-nitrophenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 3219872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).