5-[1-(3-tert-butylpiperidin-1-yl)ethyl]-2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazole

C21H27ClF2N2OS — CID 178133423

IUPAC5-[1-(3-tert-butylpiperidin-1-yl)ethyl]-2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazole
SMILESCC(c1cnc(-c2cc(Cl)ccc2OC(F)F)s1)N1CCCC(C(C)(C)C)C1
InChIInChI=1S/C21H27ClF2N2OS/c1-13(26-9-5-6-14(12-26)21(2,3)4)18-11-25-19(28-18)16-10-15(22)7-8-17(16)27-20(23)24/h7-8,10-11,13-14,20H,5-6,9,12H2,1-4H3
InChIKeyTYDRUTRKXVVAFN-UHFFFAOYSA-N
MW428.98 g/mol
LogP6.88
Rot. Bonds5

About 5-[1-(3-tert-butylpiperidin-1-yl)ethyl]-2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazole

5-[1-(3-tert-butylpiperidin-1-yl)ethyl]-2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazole (PubChem CID 178133423) has the molecular formula C21H27ClF2N2OS and a molecular weight of 428.98 g/mol. Its IUPAC name is 5-[1-(3-tert-butylpiperidin-1-yl)ethyl]-2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[1-(3-tert-butylpiperidin-1-yl)ethyl]-2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazole
PubChem CID178133423
Molecular FormulaC21H27ClF2N2OS
Molecular Weight428.98 g/mol
Exact Mass428.15
IUPAC Name5-[1-(3-tert-butylpiperidin-1-yl)ethyl]-2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazole
SMILESCC(c1cnc(-c2cc(Cl)ccc2OC(F)F)s1)N1CCCC(C(C)(C)C)C1
InChIInChI=1S/C21H27ClF2N2OS/c1-13(26-9-5-6-14(12-26)21(2,3)4)18-11-25-19(28-18)16-10-15(22)7-8-17(16)27-20(23)24/h7-8,10-11,13-14,20H,5-6,9,12H2,1-4H3
InChIKeyTYDRUTRKXVVAFN-UHFFFAOYSA-N
XLogP6.88
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.98
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-tert-butylpiperidin-1-yl)ethyl]-2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazole?
The IUPAC name of 5-[1-(3-tert-butylpiperidin-1-yl)ethyl]-2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazole (CID 178133423) is 5-[1-(3-tert-butylpiperidin-1-yl)ethyl]-2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazole.
What is the SMILES notation for 5-[1-(3-tert-butylpiperidin-1-yl)ethyl]-2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazole?
The canonical SMILES for 5-[1-(3-tert-butylpiperidin-1-yl)ethyl]-2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazole is CC(c1cnc(-c2cc(Cl)ccc2OC(F)F)s1)N1CCCC(C(C)(C)C)C1.
What is the InChIKey of 5-[1-(3-tert-butylpiperidin-1-yl)ethyl]-2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazole?
The InChIKey is TYDRUTRKXVVAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClF2N2OS/c1-13(26-9-5-6-14(12-26)21(2,3)4)18-11-25-19(28-18)16-10-15(22)7-8-17(16)27-20(23)24/h7-8,10-11,13-14,20H,5-6,9,12H2,1-4H3.
What are the key properties of 5-[1-(3-tert-butylpiperidin-1-yl)ethyl]-2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazole?
5-[1-(3-tert-butylpiperidin-1-yl)ethyl]-2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazole has a molecular weight of 428.98 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-tert-butylpiperidin-1-yl)ethyl]-2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazole is sourced from PubChem (CID 178133423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).