6-[[1-[3-(4-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one

C24H23ClF2N6O4S — CID 156775163

About 6-[[1-[3-(4-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one

6-[[1-[3-(4-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one (PubChem CID 156775163) has the molecular formula C24H23ClF2N6O4S and a molecular weight of 565.00 g/mol. Its IUPAC name is 6-[[1-[3-(4-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[1-[3-(4-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 156775163
• Molecular Formula: C24H23ClF2N6O4S
• Molecular Weight: 565.00 g/mol
• Exact Mass: 564.12
• IUPAC Name: 6-[[1-[3-(4-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one
• SMILES: O=C(CC(C(F)F)n1cc(Cl)cn1)N1CCC(O)(Cn2cnc3c(-c4ccc(O)cc4)snc3c2=O)CC1
• InChI: InChI=1S/C24H23ClF2N6O4S/c25-15-10-29-33(11-15)17(22(26)27)9-18(35)31-7-5-24(37,6-8-31)12-32-13-28-19-20(23(32)36)30-38-21(19)14-1-3-16(34)4-2-14/h1-4,10-11,13,17,22,34,37H,5-9,12H2
• InChIKey: XPUJYVSQHHTONQ-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 126.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.00
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[3-(4-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one?

The IUPAC name of 6-[[1-[3-(4-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one (CID 156775163) is 6-[[1-[3-(4-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[[1-[3-(4-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[[1-[3-(4-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one is O=C(CC(C(F)F)n1cc(Cl)cn1)N1CCC(O)(Cn2cnc3c(-c4ccc(O)cc4)snc3c2=O)CC1.

What is the InChIKey of 6-[[1-[3-(4-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one?

The InChIKey is XPUJYVSQHHTONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N6O4S/c25-15-10-29-33(11-15)17(22(26)27)9-18(35)31-7-5-24(37,6-8-31)12-32-13-28-19-20(23(32)36)30-38-21(19)14-1-3-16(34)4-2-14/h1-4,10-11,13,17,22,34,37H,5-9,12H2.

What are the key properties of 6-[[1-[3-(4-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one?

6-[[1-[3-(4-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one has a molecular weight of 565.00 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[3-(4-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 156775163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).