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

C22H20FN5OS — CID 1468978

IUPAC3-(4-fluorophenyl)-7-[4-(4-methoxyphenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine
SMILESCOc1ccc(N2CCN(c3ncnc4c(-c5ccc(F)cc5)nsc34)CC2)cc1
InChIInChI=1S/C22H20FN5OS/c1-29-18-8-6-17(7-9-18)27-10-12-28(13-11-27)22-21-20(24-14-25-22)19(26-30-21)15-2-4-16(23)5-3-15/h2-9,14H,10-13H2,1H3
InChIKeyHDCGNGFPDUMEGN-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.23
Rot. Bonds4

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

3-(4-fluorophenyl)-7-[4-(4-methoxyphenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine (PubChem CID 1468978) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7-[4-(4-methoxyphenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7-[4-(4-methoxyphenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine
PubChem CID1468978
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC Name3-(4-fluorophenyl)-7-[4-(4-methoxyphenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine
SMILESCOc1ccc(N2CCN(c3ncnc4c(-c5ccc(F)cc5)nsc34)CC2)cc1
InChIInChI=1S/C22H20FN5OS/c1-29-18-8-6-17(7-9-18)27-10-12-28(13-11-27)22-21-20(24-14-25-22)19(26-30-21)15-2-4-16(23)5-3-15/h2-9,14H,10-13H2,1H3
InChIKeyHDCGNGFPDUMEGN-UHFFFAOYSA-N
XLogP4.23
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-7-[4-(4-methoxyphenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 3-(4-fluorophenyl)-7-[4-(4-methoxyphenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine (CID 1468978) is 3-(4-fluorophenyl)-7-[4-(4-methoxyphenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-(4-fluorophenyl)-7-[4-(4-methoxyphenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-(4-fluorophenyl)-7-[4-(4-methoxyphenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine is COc1ccc(N2CCN(c3ncnc4c(-c5ccc(F)cc5)nsc34)CC2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-7-[4-(4-methoxyphenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine?
The InChIKey is HDCGNGFPDUMEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c1-29-18-8-6-17(7-9-18)27-10-12-28(13-11-27)22-21-20(24-14-25-22)19(26-30-21)15-2-4-16(23)5-3-15/h2-9,14H,10-13H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-7-[4-(4-methoxyphenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine?
3-(4-fluorophenyl)-7-[4-(4-methoxyphenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine has a molecular weight of 421.50 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7-[4-(4-methoxyphenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 1468978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).