3-(3,4-dichlorophenyl)-5-[2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole

C27H27Cl2N3O4S — CID 3766322

IUPAC3-(3,4-dichlorophenyl)-5-[2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole
SMILESCOc1cc(OC)c(OC)cc1CN1CCC(c2nc(-c3cc(-c4ccc(Cl)c(Cl)c4)no3)cs2)CC1
InChIInChI=1S/C27H27Cl2N3O4S/c1-33-23-13-26(35-3)25(34-2)11-18(23)14-32-8-6-16(7-9-32)27-30-22(15-37-27)24-12-21(31-36-24)17-4-5-19(28)20(29)10-17/h4-5,10-13,15-16H,6-9,14H2,1-3H3
InChIKeyRMISYAARWNYSHV-UHFFFAOYSA-N
MW560.50 g/mol
LogP7.18
Rot. Bonds8

About 3-(3,4-dichlorophenyl)-5-[2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole

3-(3,4-dichlorophenyl)-5-[2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole (PubChem CID 3766322) has the molecular formula C27H27Cl2N3O4S and a molecular weight of 560.50 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-5-[2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-5-[2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole
PubChem CID3766322
Molecular FormulaC27H27Cl2N3O4S
Molecular Weight560.50 g/mol
Exact Mass559.11
IUPAC Name3-(3,4-dichlorophenyl)-5-[2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole
SMILESCOc1cc(OC)c(OC)cc1CN1CCC(c2nc(-c3cc(-c4ccc(Cl)c(Cl)c4)no3)cs2)CC1
InChIInChI=1S/C27H27Cl2N3O4S/c1-33-23-13-26(35-3)25(34-2)11-18(23)14-32-8-6-16(7-9-32)27-30-22(15-37-27)24-12-21(31-36-24)17-4-5-19(28)20(29)10-17/h4-5,10-13,15-16H,6-9,14H2,1-3H3
InChIKeyRMISYAARWNYSHV-UHFFFAOYSA-N
XLogP7.18
TPSA69.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.50
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-5-[2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole?
The IUPAC name of 3-(3,4-dichlorophenyl)-5-[2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole (CID 3766322) is 3-(3,4-dichlorophenyl)-5-[2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-5-[2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole?
The canonical SMILES for 3-(3,4-dichlorophenyl)-5-[2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole is COc1cc(OC)c(OC)cc1CN1CCC(c2nc(-c3cc(-c4ccc(Cl)c(Cl)c4)no3)cs2)CC1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-5-[2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole?
The InChIKey is RMISYAARWNYSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O4S/c1-33-23-13-26(35-3)25(34-2)11-18(23)14-32-8-6-16(7-9-32)27-30-22(15-37-27)24-12-21(31-36-24)17-4-5-19(28)20(29)10-17/h4-5,10-13,15-16H,6-9,14H2,1-3H3.
What are the key properties of 3-(3,4-dichlorophenyl)-5-[2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole?
3-(3,4-dichlorophenyl)-5-[2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole has a molecular weight of 560.50 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-5-[2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole is sourced from PubChem (CID 3766322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).