2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]propan-2-ol

C24H26F2N2O4S — CID 10162604

IUPAC2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)s1
InChIInChI=1S/C24H26F2N2O4S/c1-24(2,29)22-27-14-21(33-22)18(12-15-8-10-28(30)11-9-15)16-6-7-19(32-23(25)26)20(13-16)31-17-4-3-5-17/h6-11,13-14,17-18,23,29H,3-5,12H2,1-2H3
InChIKeyBYSKIWHDPMLGRE-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.91
Rot. Bonds9

About 2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]propan-2-ol

2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]propan-2-ol (PubChem CID 10162604) has the molecular formula C24H26F2N2O4S and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]propan-2-ol
PubChem CID10162604
Molecular FormulaC24H26F2N2O4S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC Name2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)s1
InChIInChI=1S/C24H26F2N2O4S/c1-24(2,29)22-27-14-21(33-22)18(12-15-8-10-28(30)11-9-15)16-6-7-19(32-23(25)26)20(13-16)31-17-4-3-5-17/h6-11,13-14,17-18,23,29H,3-5,12H2,1-2H3
InChIKeyBYSKIWHDPMLGRE-UHFFFAOYSA-N
XLogP4.91
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]propan-2-ol (CID 10162604) is 2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]propan-2-ol is CC(C)(O)c1ncc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)s1.
What is the InChIKey of 2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]propan-2-ol?
The InChIKey is BYSKIWHDPMLGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O4S/c1-24(2,29)22-27-14-21(33-22)18(12-15-8-10-28(30)11-9-15)16-6-7-19(32-23(25)26)20(13-16)31-17-4-3-5-17/h6-11,13-14,17-18,23,29H,3-5,12H2,1-2H3.
What are the key properties of 2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]propan-2-ol?
2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]propan-2-ol has a molecular weight of 476.55 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]propan-2-ol is sourced from PubChem (CID 10162604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).