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

C27H27ClN4O4S — CID 156775148

IUPAC6-[[1-[3-(4-chlorophenyl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one
SMILESCC(CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(O)cc4)snc3c2=O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C27H27ClN4O4S/c1-17(18-2-6-20(28)7-3-18)14-22(34)31-12-10-27(36,11-13-31)15-32-16-29-23-24(26(32)35)30-37-25(23)19-4-8-21(33)9-5-19/h2-9,16-17,33,36H,10-15H2,1H3
InChIKeyNQBMODPGJRKVND-UHFFFAOYSA-N
MW539.06 g/mol
LogP4.43
Rot. Bonds6

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

6-[[1-[3-(4-chlorophenyl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one (PubChem CID 156775148) has the molecular formula C27H27ClN4O4S and a molecular weight of 539.06 g/mol. Its IUPAC name is 6-[[1-[3-(4-chlorophenyl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[1-[3-(4-chlorophenyl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one
PubChem CID156775148
Molecular FormulaC27H27ClN4O4S
Molecular Weight539.06 g/mol
Exact Mass538.14
IUPAC Name6-[[1-[3-(4-chlorophenyl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one
SMILESCC(CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(O)cc4)snc3c2=O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C27H27ClN4O4S/c1-17(18-2-6-20(28)7-3-18)14-22(34)31-12-10-27(36,11-13-31)15-32-16-29-23-24(26(32)35)30-37-25(23)19-4-8-21(33)9-5-19/h2-9,16-17,33,36H,10-15H2,1H3
InChIKeyNQBMODPGJRKVND-UHFFFAOYSA-N
XLogP4.43
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.06
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[3-(4-chlorophenyl)butanoyl]-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-chlorophenyl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one (CID 156775148) is 6-[[1-[3-(4-chlorophenyl)butanoyl]-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-chlorophenyl)butanoyl]-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-chlorophenyl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one is CC(CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(O)cc4)snc3c2=O)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 6-[[1-[3-(4-chlorophenyl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one?
The InChIKey is NQBMODPGJRKVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O4S/c1-17(18-2-6-20(28)7-3-18)14-22(34)31-12-10-27(36,11-13-31)15-32-16-29-23-24(26(32)35)30-37-25(23)19-4-8-21(33)9-5-19/h2-9,16-17,33,36H,10-15H2,1H3.
What are the key properties of 6-[[1-[3-(4-chlorophenyl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one?
6-[[1-[3-(4-chlorophenyl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one has a molecular weight of 539.06 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[3-(4-chlorophenyl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-hydroxyphenyl)-[1,2]thiazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 156775148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).