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

C22H20N6O4S2 — CID 3219895

IUPAC7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(4-nitrophenyl)-[1,2]thiazolo[4,5-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ncnc4c(-c5ccc([N+](=O)[O-])cc5)nsc34)CC2)cc1
InChIInChI=1S/C22H20N6O4S2/c1-15-2-8-18(9-3-15)34(31,32)27-12-10-26(11-13-27)22-21-20(23-14-24-22)19(25-33-21)16-4-6-17(7-5-16)28(29)30/h2-9,14H,10-13H2,1H3
InChIKeyAGPZYYAPICVVTI-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.48
Rot. Bonds5

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

7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(4-nitrophenyl)-[1,2]thiazolo[4,5-d]pyrimidine (PubChem CID 3219895) has the molecular formula C22H20N6O4S2 and a molecular weight of 496.57 g/mol. Its IUPAC name is 7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(4-nitrophenyl)-[1,2]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(4-nitrophenyl)-[1,2]thiazolo[4,5-d]pyrimidine
PubChem CID3219895
Molecular FormulaC22H20N6O4S2
Molecular Weight496.57 g/mol
Exact Mass496.10
IUPAC Name7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(4-nitrophenyl)-[1,2]thiazolo[4,5-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ncnc4c(-c5ccc([N+](=O)[O-])cc5)nsc34)CC2)cc1
InChIInChI=1S/C22H20N6O4S2/c1-15-2-8-18(9-3-15)34(31,32)27-12-10-26(11-13-27)22-21-20(23-14-24-22)19(25-33-21)16-4-6-17(7-5-16)28(29)30/h2-9,14H,10-13H2,1H3
InChIKeyAGPZYYAPICVVTI-UHFFFAOYSA-N
XLogP3.48
TPSA122.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-7-[4-(4-nitrophenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine
CID 3219872
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 1462180
4-(4-fluorophenyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121107487
1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane
CID 16797151
1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 17301230
2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 46268139
1-[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]propan-1-one
CID 1462182
1-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazin-4-ium chloride
CID 20786981
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-one
CID 122211896
2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326648
4-[2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]morpholine
CID 46268045

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(4-nitrophenyl)-[1,2]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(4-nitrophenyl)-[1,2]thiazolo[4,5-d]pyrimidine (CID 3219895) is 7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(4-nitrophenyl)-[1,2]thiazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(4-nitrophenyl)-[1,2]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(4-nitrophenyl)-[1,2]thiazolo[4,5-d]pyrimidine is Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4c(-c5ccc([N+](=O)[O-])cc5)nsc34)CC2)cc1.
What is the InChIKey of 7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(4-nitrophenyl)-[1,2]thiazolo[4,5-d]pyrimidine?
The InChIKey is AGPZYYAPICVVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4S2/c1-15-2-8-18(9-3-15)34(31,32)27-12-10-26(11-13-27)22-21-20(23-14-24-22)19(25-33-21)16-4-6-17(7-5-16)28(29)30/h2-9,14H,10-13H2,1H3.
What are the key properties of 7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(4-nitrophenyl)-[1,2]thiazolo[4,5-d]pyrimidine?
7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(4-nitrophenyl)-[1,2]thiazolo[4,5-d]pyrimidine has a molecular weight of 496.57 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(4-nitrophenyl)-[1,2]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 3219895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).