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

C22H21N5O3S2 — CID 644671

IUPAC7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)cc1
InChIInChI=1S/C22H21N5O3S2/c1-30-17-7-9-18(10-8-17)32(28,29)27-13-11-26(12-14-27)22-21-20(23-15-24-22)19(25-31-21)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3
InChIKeyKRLDTESAHMUDCA-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.27
Rot. Bonds5

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

7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine (PubChem CID 644671) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine
PubChem CID644671
Molecular FormulaC22H21N5O3S2
Molecular Weight467.58 g/mol
Exact Mass467.11
IUPAC Name7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)cc1
InChIInChI=1S/C22H21N5O3S2/c1-30-17-7-9-18(10-8-17)32(28,29)27-13-11-26(12-14-27)22-21-20(23-15-24-22)19(25-31-21)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3
InChIKeyKRLDTESAHMUDCA-UHFFFAOYSA-N
XLogP3.27
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine (CID 644671) is 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine is COc1ccc(S(=O)(=O)N2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)cc1.
What is the InChIKey of 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine?
The InChIKey is KRLDTESAHMUDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c1-30-17-7-9-18(10-8-17)32(28,29)27-13-11-26(12-14-27)22-21-20(23-15-24-22)19(25-31-21)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3.
What are the key properties of 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine?
7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine has a molecular weight of 467.58 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 644671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).