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OGBIBACMDLSUNC-HOMQSWHASA-N

C17H15F3N2O4S — CID 139369303

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(4-acetyl-1,3-thiazol-2-yl)-3-[2-(difluoromethoxy)-5-fluorophenoxy]cyclobutane-1-carboxamide
SMILESCC(=O)c1csc(NC(=O)C2CC(Oc3cc(F)ccc3OC(F)F)C2)n1
InChIInChI=1S/C17H15F3N2O4S/c1-8(23)12-7-27-17(21-12)22-15(24)9-4-11(5-9)25-14-6-10(18)2-3-13(14)26-16(19)20/h2-3,6-7,9,11,16H,4-5H2,1H3,(H,21,22,24)
InChIKeyOGBIBACMDLSUNC-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.88
Rot. Bonds7

About OGBIBACMDLSUNC-HOMQSWHASA-N

OGBIBACMDLSUNC-HOMQSWHASA-N (PubChem CID 139369303) has the molecular formula C17H15F3N2O4S and a molecular weight of 400.38 g/mol. Its IUPAC name is N-(4-acetyl-1,3-thiazol-2-yl)-3-[2-(difluoromethoxy)-5-fluorophenoxy]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameOGBIBACMDLSUNC-HOMQSWHASA-N
PubChem CID139369303
Molecular FormulaC17H15F3N2O4S
Molecular Weight400.38 g/mol
Exact Mass400.07
IUPAC NameN-(4-acetyl-1,3-thiazol-2-yl)-3-[2-(difluoromethoxy)-5-fluorophenoxy]cyclobutane-1-carboxamide
SMILESCC(=O)c1csc(NC(=O)C2CC(Oc3cc(F)ccc3OC(F)F)C2)n1
InChIInChI=1S/C17H15F3N2O4S/c1-8(23)12-7-27-17(21-12)22-15(24)9-4-11(5-9)25-14-6-10(18)2-3-13(14)26-16(19)20/h2-3,6-7,9,11,16H,4-5H2,1H3,(H,21,22,24)
InChIKeyOGBIBACMDLSUNC-UHFFFAOYSA-N
XLogP3.88
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of OGBIBACMDLSUNC-HOMQSWHASA-N?
The IUPAC name of OGBIBACMDLSUNC-HOMQSWHASA-N (CID 139369303) is N-(4-acetyl-1,3-thiazol-2-yl)-3-[2-(difluoromethoxy)-5-fluorophenoxy]cyclobutane-1-carboxamide.
What is the SMILES notation for OGBIBACMDLSUNC-HOMQSWHASA-N?
The canonical SMILES for OGBIBACMDLSUNC-HOMQSWHASA-N is CC(=O)c1csc(NC(=O)C2CC(Oc3cc(F)ccc3OC(F)F)C2)n1.
What is the InChIKey of OGBIBACMDLSUNC-HOMQSWHASA-N?
The InChIKey is OGBIBACMDLSUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4S/c1-8(23)12-7-27-17(21-12)22-15(24)9-4-11(5-9)25-14-6-10(18)2-3-13(14)26-16(19)20/h2-3,6-7,9,11,16H,4-5H2,1H3,(H,21,22,24).
What are the key properties of OGBIBACMDLSUNC-HOMQSWHASA-N?
OGBIBACMDLSUNC-HOMQSWHASA-N has a molecular weight of 400.38 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for OGBIBACMDLSUNC-HOMQSWHASA-N is sourced from PubChem (CID 139369303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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