2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N,N-diphenylacetamide

C25H17FN4OS2 — CID 3177730

IUPAC2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N,N-diphenylacetamide
SMILESO=C(CSc1ncnc2c(-c3ccc(F)cc3)nsc12)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H17FN4OS2/c26-18-13-11-17(12-14-18)22-23-24(33-29-22)25(28-16-27-23)32-15-21(31)30(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,16H,15H2
InChIKeyIGZSJUDGYCWCIW-UHFFFAOYSA-N
MW472.57 g/mol
LogP6.35
Rot. Bonds6

About 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N,N-diphenylacetamide

2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N,N-diphenylacetamide (PubChem CID 3177730) has the molecular formula C25H17FN4OS2 and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N,N-diphenylacetamide
PubChem CID3177730
Molecular FormulaC25H17FN4OS2
Molecular Weight472.57 g/mol
Exact Mass472.08
IUPAC Name2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N,N-diphenylacetamide
SMILESO=C(CSc1ncnc2c(-c3ccc(F)cc3)nsc12)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H17FN4OS2/c26-18-13-11-17(12-14-18)22-23-24(33-29-22)25(28-16-27-23)32-15-21(31)30(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,16H,15H2
InChIKeyIGZSJUDGYCWCIW-UHFFFAOYSA-N
XLogP6.35
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N,N-diphenylacetamide?
The IUPAC name of 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N,N-diphenylacetamide (CID 3177730) is 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N,N-diphenylacetamide.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N,N-diphenylacetamide?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N,N-diphenylacetamide is O=C(CSc1ncnc2c(-c3ccc(F)cc3)nsc12)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N,N-diphenylacetamide?
The InChIKey is IGZSJUDGYCWCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN4OS2/c26-18-13-11-17(12-14-18)22-23-24(33-29-22)25(28-16-27-23)32-15-21(31)30(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,16H,15H2.
What are the key properties of 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N,N-diphenylacetamide?
2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N,N-diphenylacetamide has a molecular weight of 472.57 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N,N-diphenylacetamide is sourced from PubChem (CID 3177730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).