5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-1,2-thiazol-3-one

C72H78N6O12S3 — CID 162024964

IUPAC5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-1,2-thiazol-3-one
SMILESCC1CCN(Cc2cccc(COc3ccc(C4=CC(=O)NS4=O)cc3)c2)CC1.Cc1nc(OCCC(C)(C)O)ccc1Oc1cccc(COc2ccc(C3=CC(=O)NS3=O)cc2)c1.O=C1C=C(c2ccc(OCc3cccc(CN4CCCCC4)c3)cc2)S(=O)N1
InChIInChI=1S/C27H28N2O6S.C23H26N2O3S.C22H24N2O3S/c1-18-23(11-12-26(28-18)33-14-13-27(2,3)31)35-22-6-4-5-19(15-22)17-34-21-9-7-20(8-10-21)24-16-25(30)29-36(24)32;1-17-9-11-25(12-10-17)15-18-3-2-4-19(13-18)16-28-21-7-5-20(6-8-21)22-14-23(26)24-29(22)27;25-22-14-21(28(26)23-22)19-7-9-20(10-8-19)27-16-18-6-4-5-17(13-18)15-24-11-2-1-3-12-24/h4-12,15-16,31H,13-14,17H2,1-3H3,(H,29,30);2-8,13-14,17H,9-12,15-16H2,1H3,(H,24,26);4-10,13-14H,1-3,11-12,15-16H2,(H,23,25)
InChIKeyYVGBYGCXLRVZRG-UHFFFAOYSA-N
MW1315.65 g/mol
LogP11.45
Rot. Bonds22

About 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-1,2-thiazol-3-one

5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-1,2-thiazol-3-one (PubChem CID 162024964) has the molecular formula C72H78N6O12S3 and a molecular weight of 1315.65 g/mol. Its IUPAC name is 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-1,2-thiazol-3-one
PubChem CID162024964
Molecular FormulaC72H78N6O12S3
Molecular Weight1315.65 g/mol
Exact Mass1314.48
IUPAC Name5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-1,2-thiazol-3-one
SMILESCC1CCN(Cc2cccc(COc3ccc(C4=CC(=O)NS4=O)cc3)c2)CC1.Cc1nc(OCCC(C)(C)O)ccc1Oc1cccc(COc2ccc(C3=CC(=O)NS3=O)cc2)c1.O=C1C=C(c2ccc(OCc3cccc(CN4CCCCC4)c3)cc2)S(=O)N1
InChIInChI=1S/C27H28N2O6S.C23H26N2O3S.C22H24N2O3S/c1-18-23(11-12-26(28-18)33-14-13-27(2,3)31)35-22-6-4-5-19(15-22)17-34-21-9-7-20(8-10-21)24-16-25(30)29-36(24)32;1-17-9-11-25(12-10-17)15-18-3-2-4-19(13-18)16-28-21-7-5-20(6-8-21)22-14-23(26)24-29(22)27;25-22-14-21(28(26)23-22)19-7-9-20(10-8-19)27-16-18-6-4-5-17(13-18)15-24-11-2-1-3-12-24/h4-12,15-16,31H,13-14,17H2,1-3H3,(H,29,30);2-8,13-14,17H,9-12,15-16H2,1H3,(H,24,26);4-10,13-14H,1-3,11-12,15-16H2,(H,23,25)
InChIKeyYVGBYGCXLRVZRG-UHFFFAOYSA-N
XLogP11.45
TPSA224.26 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001315.65
LogP ≤ 511.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-1,2-thiazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

5-[4-[[3-[[6-(3-Hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
CID 123205041
5-[4-[[3-[[6-(3-Hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
CID 123242084
5-[4-[[3-(2,6-Dimethylphenyl)phenyl]methoxy]phenyl]-1,1-dioxo-1,2-thiazol-3-one;5-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-4-methyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
CID 161082383

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-1,2-thiazol-3-one?
The IUPAC name of 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-1,2-thiazol-3-one (CID 162024964) is 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-1,2-thiazol-3-one.
What is the SMILES notation for 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-1,2-thiazol-3-one?
The canonical SMILES for 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-1,2-thiazol-3-one is CC1CCN(Cc2cccc(COc3ccc(C4=CC(=O)NS4=O)cc3)c2)CC1.Cc1nc(OCCC(C)(C)O)ccc1Oc1cccc(COc2ccc(C3=CC(=O)NS3=O)cc2)c1.O=C1C=C(c2ccc(OCc3cccc(CN4CCCCC4)c3)cc2)S(=O)N1.
What is the InChIKey of 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-1,2-thiazol-3-one?
The InChIKey is YVGBYGCXLRVZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6S.C23H26N2O3S.C22H24N2O3S/c1-18-23(11-12-26(28-18)33-14-13-27(2,3)31)35-22-6-4-5-19(15-22)17-34-21-9-7-20(8-10-21)24-16-25(30)29-36(24)32;1-17-9-11-25(12-10-17)15-18-3-2-4-19(13-18)16-28-21-7-5-20(6-8-21)22-14-23(26)24-29(22)27;25-22-14-21(28(26)23-22)19-7-9-20(10-8-19)27-16-18-6-4-5-17(13-18)15-24-11-2-1-3-12-24/h4-12,15-16,31H,13-14,17H2,1-3H3,(H,29,30);2-8,13-14,17H,9-12,15-16H2,1H3,(H,24,26);4-10,13-14H,1-3,11-12,15-16H2,(H,23,25).
What are the key properties of 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-1,2-thiazol-3-one?
5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-1,2-thiazol-3-one has a molecular weight of 1315.65 g/mol, XLogP of 11.45, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-1,2-thiazol-3-one is sourced from PubChem (CID 162024964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).