6-fluoro-3-[3-[3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-1-yl]propyl]-1,2-benzoxazole

C23H21F2N3OS — CID 140985232

IUPAC6-fluoro-3-[3-[3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-1-yl]propyl]-1,2-benzoxazole
SMILESFc1ccc(-c2ncc(C3CCN(CCCc4noc5cc(F)ccc45)C3)s2)cc1
InChIInChI=1S/C23H21F2N3OS/c24-17-5-3-15(4-6-17)23-26-13-22(30-23)16-9-11-28(14-16)10-1-2-20-19-8-7-18(25)12-21(19)29-27-20/h3-8,12-13,16H,1-2,9-11,14H2
InChIKeyHHHHIAKLLSVPQK-UHFFFAOYSA-N
MW425.50 g/mol
LogP5.65
Rot. Bonds6

About 6-fluoro-3-[3-[3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-1-yl]propyl]-1,2-benzoxazole

6-fluoro-3-[3-[3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-1-yl]propyl]-1,2-benzoxazole (PubChem CID 140985232) has the molecular formula C23H21F2N3OS and a molecular weight of 425.50 g/mol. Its IUPAC name is 6-fluoro-3-[3-[3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-1-yl]propyl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[3-[3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-1-yl]propyl]-1,2-benzoxazole
PubChem CID140985232
Molecular FormulaC23H21F2N3OS
Molecular Weight425.50 g/mol
Exact Mass425.14
IUPAC Name6-fluoro-3-[3-[3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-1-yl]propyl]-1,2-benzoxazole
SMILESFc1ccc(-c2ncc(C3CCN(CCCc4noc5cc(F)ccc45)C3)s2)cc1
InChIInChI=1S/C23H21F2N3OS/c24-17-5-3-15(4-6-17)23-26-13-22(30-23)16-9-11-28(14-16)10-1-2-20-19-8-7-18(25)12-21(19)29-27-20/h3-8,12-13,16H,1-2,9-11,14H2
InChIKeyHHHHIAKLLSVPQK-UHFFFAOYSA-N
XLogP5.65
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[3-[3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-1-yl]propyl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[3-[3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-1-yl]propyl]-1,2-benzoxazole (CID 140985232) is 6-fluoro-3-[3-[3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-1-yl]propyl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[3-[3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-1-yl]propyl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[3-[3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-1-yl]propyl]-1,2-benzoxazole is Fc1ccc(-c2ncc(C3CCN(CCCc4noc5cc(F)ccc45)C3)s2)cc1.
What is the InChIKey of 6-fluoro-3-[3-[3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-1-yl]propyl]-1,2-benzoxazole?
The InChIKey is HHHHIAKLLSVPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3OS/c24-17-5-3-15(4-6-17)23-26-13-22(30-23)16-9-11-28(14-16)10-1-2-20-19-8-7-18(25)12-21(19)29-27-20/h3-8,12-13,16H,1-2,9-11,14H2.
What are the key properties of 6-fluoro-3-[3-[3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-1-yl]propyl]-1,2-benzoxazole?
6-fluoro-3-[3-[3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-1-yl]propyl]-1,2-benzoxazole has a molecular weight of 425.50 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[3-[3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-1-yl]propyl]-1,2-benzoxazole is sourced from PubChem (CID 140985232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).