3-(4-chlorophenyl)-7-(4-methylsulfonylpiperazin-1-yl)-[1,2]thiazolo[4,5-d]pyrimidine

C16H16ClN5O2S2 — CID 1462149

IUPAC3-(4-chlorophenyl)-7-(4-methylsulfonylpiperazin-1-yl)-[1,2]thiazolo[4,5-d]pyrimidine
SMILESCS(=O)(=O)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1
InChIInChI=1S/C16H16ClN5O2S2/c1-26(23,24)22-8-6-21(7-9-22)16-15-14(18-10-19-16)13(20-25-15)11-2-4-12(17)5-3-11/h2-5,10H,6-9H2,1H3
InChIKeyAJKKDQLNBKGLED-UHFFFAOYSA-N
MW409.92 g/mol
LogP2.49
Rot. Bonds3

About 3-(4-chlorophenyl)-7-(4-methylsulfonylpiperazin-1-yl)-[1,2]thiazolo[4,5-d]pyrimidine

3-(4-chlorophenyl)-7-(4-methylsulfonylpiperazin-1-yl)-[1,2]thiazolo[4,5-d]pyrimidine (PubChem CID 1462149) has the molecular formula C16H16ClN5O2S2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-(4-methylsulfonylpiperazin-1-yl)-[1,2]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-(4-methylsulfonylpiperazin-1-yl)-[1,2]thiazolo[4,5-d]pyrimidine
PubChem CID1462149
Molecular FormulaC16H16ClN5O2S2
Molecular Weight409.92 g/mol
Exact Mass409.04
IUPAC Name3-(4-chlorophenyl)-7-(4-methylsulfonylpiperazin-1-yl)-[1,2]thiazolo[4,5-d]pyrimidine
SMILESCS(=O)(=O)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1
InChIInChI=1S/C16H16ClN5O2S2/c1-26(23,24)22-8-6-21(7-9-22)16-15-14(18-10-19-16)13(20-25-15)11-2-4-12(17)5-3-11/h2-5,10H,6-9H2,1H3
InChIKeyAJKKDQLNBKGLED-UHFFFAOYSA-N
XLogP2.49
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-(4-methylsulfonylpiperazin-1-yl)-[1,2]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 3-(4-chlorophenyl)-7-(4-methylsulfonylpiperazin-1-yl)-[1,2]thiazolo[4,5-d]pyrimidine (CID 1462149) is 3-(4-chlorophenyl)-7-(4-methylsulfonylpiperazin-1-yl)-[1,2]thiazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-(4-chlorophenyl)-7-(4-methylsulfonylpiperazin-1-yl)-[1,2]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-(4-chlorophenyl)-7-(4-methylsulfonylpiperazin-1-yl)-[1,2]thiazolo[4,5-d]pyrimidine is CS(=O)(=O)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-7-(4-methylsulfonylpiperazin-1-yl)-[1,2]thiazolo[4,5-d]pyrimidine?
The InChIKey is AJKKDQLNBKGLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2S2/c1-26(23,24)22-8-6-21(7-9-22)16-15-14(18-10-19-16)13(20-25-15)11-2-4-12(17)5-3-11/h2-5,10H,6-9H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-7-(4-methylsulfonylpiperazin-1-yl)-[1,2]thiazolo[4,5-d]pyrimidine?
3-(4-chlorophenyl)-7-(4-methylsulfonylpiperazin-1-yl)-[1,2]thiazolo[4,5-d]pyrimidine has a molecular weight of 409.92 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-(4-methylsulfonylpiperazin-1-yl)-[1,2]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 1462149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).