5-[5-chloro-4-[(1,3-dimethoxy-1,3-dihydroisoindol-2-yl)methyl]-2-pyridinyl]-2-(trifluoromethyl)-1,3-thiazole

C20H17ClF3N3O2S — CID 162613425

IUPAC5-[5-chloro-4-[(1,3-dimethoxy-1,3-dihydroisoindol-2-yl)methyl]-2-pyridinyl]-2-(trifluoromethyl)-1,3-thiazole
SMILESCOC1c2ccccc2C(OC)N1Cc1cc(-c2cnc(C(F)(F)F)s2)ncc1Cl
InChIInChI=1S/C20H17ClF3N3O2S/c1-28-17-12-5-3-4-6-13(12)18(29-2)27(17)10-11-7-15(25-8-14(11)21)16-9-26-19(30-16)20(22,23)24/h3-9,17-18H,10H2,1-2H3
InChIKeyLBVJBGMWHUWFDB-UHFFFAOYSA-N
MW455.89 g/mol
LogP5.68
Rot. Bonds5

About 5-[5-chloro-4-[(1,3-dimethoxy-1,3-dihydroisoindol-2-yl)methyl]-2-pyridinyl]-2-(trifluoromethyl)-1,3-thiazole

5-[5-chloro-4-[(1,3-dimethoxy-1,3-dihydroisoindol-2-yl)methyl]-2-pyridinyl]-2-(trifluoromethyl)-1,3-thiazole (PubChem CID 162613425) has the molecular formula C20H17ClF3N3O2S and a molecular weight of 455.89 g/mol. Its IUPAC name is 5-[5-chloro-4-[(1,3-dimethoxy-1,3-dihydroisoindol-2-yl)methyl]-2-pyridinyl]-2-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name5-[5-chloro-4-[(1,3-dimethoxy-1,3-dihydroisoindol-2-yl)methyl]-2-pyridinyl]-2-(trifluoromethyl)-1,3-thiazole
PubChem CID162613425
Molecular FormulaC20H17ClF3N3O2S
Molecular Weight455.89 g/mol
Exact Mass455.07
IUPAC Name5-[5-chloro-4-[(1,3-dimethoxy-1,3-dihydroisoindol-2-yl)methyl]-2-pyridinyl]-2-(trifluoromethyl)-1,3-thiazole
SMILESCOC1c2ccccc2C(OC)N1Cc1cc(-c2cnc(C(F)(F)F)s2)ncc1Cl
InChIInChI=1S/C20H17ClF3N3O2S/c1-28-17-12-5-3-4-6-13(12)18(29-2)27(17)10-11-7-15(25-8-14(11)21)16-9-26-19(30-16)20(22,23)24/h3-9,17-18H,10H2,1-2H3
InChIKeyLBVJBGMWHUWFDB-UHFFFAOYSA-N
XLogP5.68
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.89
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-4-[(1,3-dimethoxy-1,3-dihydroisoindol-2-yl)methyl]-2-pyridinyl]-2-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 5-[5-chloro-4-[(1,3-dimethoxy-1,3-dihydroisoindol-2-yl)methyl]-2-pyridinyl]-2-(trifluoromethyl)-1,3-thiazole (CID 162613425) is 5-[5-chloro-4-[(1,3-dimethoxy-1,3-dihydroisoindol-2-yl)methyl]-2-pyridinyl]-2-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 5-[5-chloro-4-[(1,3-dimethoxy-1,3-dihydroisoindol-2-yl)methyl]-2-pyridinyl]-2-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 5-[5-chloro-4-[(1,3-dimethoxy-1,3-dihydroisoindol-2-yl)methyl]-2-pyridinyl]-2-(trifluoromethyl)-1,3-thiazole is COC1c2ccccc2C(OC)N1Cc1cc(-c2cnc(C(F)(F)F)s2)ncc1Cl.
What is the InChIKey of 5-[5-chloro-4-[(1,3-dimethoxy-1,3-dihydroisoindol-2-yl)methyl]-2-pyridinyl]-2-(trifluoromethyl)-1,3-thiazole?
The InChIKey is LBVJBGMWHUWFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2S/c1-28-17-12-5-3-4-6-13(12)18(29-2)27(17)10-11-7-15(25-8-14(11)21)16-9-26-19(30-16)20(22,23)24/h3-9,17-18H,10H2,1-2H3.
What are the key properties of 5-[5-chloro-4-[(1,3-dimethoxy-1,3-dihydroisoindol-2-yl)methyl]-2-pyridinyl]-2-(trifluoromethyl)-1,3-thiazole?
5-[5-chloro-4-[(1,3-dimethoxy-1,3-dihydroisoindol-2-yl)methyl]-2-pyridinyl]-2-(trifluoromethyl)-1,3-thiazole has a molecular weight of 455.89 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-4-[(1,3-dimethoxy-1,3-dihydroisoindol-2-yl)methyl]-2-pyridinyl]-2-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 162613425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).