(3R,7S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile

C25H26N2O5S — CID 42497669

IUPAC(3R,7S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCOc1ccc([C@@]2(O)CSC3=C(C#N)[C@H](c4ccc(OC(C)C)cc4)CC(=O)N32)cc1OC
InChIInChI=1S/C25H26N2O5S/c1-15(2)32-18-8-5-16(6-9-18)19-12-23(28)27-24(20(19)13-26)33-14-25(27,29)17-7-10-21(30-3)22(11-17)31-4/h5-11,15,19,29H,12,14H2,1-4H3/t19-,25-/m0/s1
InChIKeyQWJFETKSNJIQSF-DFBJGRDBSA-N
MW466.56 g/mol
LogP4.13
Rot. Bonds6

About (3R,7S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile

(3R,7S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (PubChem CID 42497669) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is (3R,7S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name(3R,7S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
PubChem CID42497669
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name(3R,7S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCOc1ccc([C@@]2(O)CSC3=C(C#N)[C@H](c4ccc(OC(C)C)cc4)CC(=O)N32)cc1OC
InChIInChI=1S/C25H26N2O5S/c1-15(2)32-18-8-5-16(6-9-18)19-12-23(28)27-24(20(19)13-26)33-14-25(27,29)17-7-10-21(30-3)22(11-17)31-4/h5-11,15,19,29H,12,14H2,1-4H3/t19-,25-/m0/s1
InChIKeyQWJFETKSNJIQSF-DFBJGRDBSA-N
XLogP4.13
TPSA92.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,7S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile with MolForge

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Related Compounds

(3S,7R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497730
(3S,7S)-3-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497439
(3S,7R)-3-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497437
(3R,7R)-7-(3,4-dimethoxyphenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497840
(3R,7S)-7-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497917
(3S,7R)-7-(3,4-dimethoxyphenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497866
(3R,7S)-7-(3,4-dimethoxyphenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497868
(3S,7R)-3-hydroxy-3-(4-methoxyphenyl)-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497562
(3S,7R)-3-(3,4-dimethoxyphenyl)-7-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497445
(3R,7S)-7-(3-ethoxy-4-methoxyphenyl)-3-(4-ethoxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497609
(3R,7R)-7-(4-ethoxy-3-methoxyphenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497572
(3S,7R)-3-(4-chlorophenyl)-3-hydroxy-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497755

Frequently Asked Questions

What is the IUPAC name of (3R,7S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The IUPAC name of (3R,7S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (CID 42497669) is (3R,7S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.
What is the SMILES notation for (3R,7S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The canonical SMILES for (3R,7S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is COc1ccc([C@@]2(O)CSC3=C(C#N)[C@H](c4ccc(OC(C)C)cc4)CC(=O)N32)cc1OC.
What is the InChIKey of (3R,7S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The InChIKey is QWJFETKSNJIQSF-DFBJGRDBSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-15(2)32-18-8-5-16(6-9-18)19-12-23(28)27-24(20(19)13-26)33-14-25(27,29)17-7-10-21(30-3)22(11-17)31-4/h5-11,15,19,29H,12,14H2,1-4H3/t19-,25-/m0/s1.
What are the key properties of (3R,7S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
(3R,7S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile has a molecular weight of 466.56 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 42497669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).