2-[5-[(6-fluoro-8-azoniabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol

C19H21FN5O2S+ — CID 165006905

IUPAC2-[5-[(6-fluoro-8-azoniabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCc1ccn(-c2ccc(-c3nnc(OC4CC5CC(F)C(C4)[NH2+]5)s3)c(O)c2)n1
InChIInChI=1S/C19H20FN5O2S/c1-10-4-5-25(24-10)12-2-3-14(17(26)8-12)18-22-23-19(28-18)27-13-6-11-7-15(20)16(9-13)21-11/h2-5,8,11,13,15-16,21,26H,6-7,9H2,1H3/p+1
InChIKeyJCFPPZMSWRYTAV-UHFFFAOYSA-O
MW402.48 g/mol
LogP1.99
Rot. Bonds4

About 2-[5-[(6-fluoro-8-azoniabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol

2-[5-[(6-fluoro-8-azoniabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (PubChem CID 165006905) has the molecular formula C19H21FN5O2S+ and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-[5-[(6-fluoro-8-azoniabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol.

Molecular Properties

Compound Name2-[5-[(6-fluoro-8-azoniabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
PubChem CID165006905
Molecular FormulaC19H21FN5O2S+
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name2-[5-[(6-fluoro-8-azoniabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCc1ccn(-c2ccc(-c3nnc(OC4CC5CC(F)C(C4)[NH2+]5)s3)c(O)c2)n1
InChIInChI=1S/C19H20FN5O2S/c1-10-4-5-25(24-10)12-2-3-14(17(26)8-12)18-22-23-19(28-18)27-13-6-11-7-15(20)16(9-13)21-11/h2-5,8,11,13,15-16,21,26H,6-7,9H2,1H3/p+1
InChIKeyJCFPPZMSWRYTAV-UHFFFAOYSA-O
XLogP1.99
TPSA89.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-[(6-fluoro-8-azoniabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(6-fluoro-8-azoniabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The IUPAC name of 2-[5-[(6-fluoro-8-azoniabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (CID 165006905) is 2-[5-[(6-fluoro-8-azoniabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol.
What is the SMILES notation for 2-[5-[(6-fluoro-8-azoniabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The canonical SMILES for 2-[5-[(6-fluoro-8-azoniabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol is Cc1ccn(-c2ccc(-c3nnc(OC4CC5CC(F)C(C4)[NH2+]5)s3)c(O)c2)n1.
What is the InChIKey of 2-[5-[(6-fluoro-8-azoniabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The InChIKey is JCFPPZMSWRYTAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20FN5O2S/c1-10-4-5-25(24-10)12-2-3-14(17(26)8-12)18-22-23-19(28-18)27-13-6-11-7-15(20)16(9-13)21-11/h2-5,8,11,13,15-16,21,26H,6-7,9H2,1H3/p+1.
What are the key properties of 2-[5-[(6-fluoro-8-azoniabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
2-[5-[(6-fluoro-8-azoniabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol has a molecular weight of 402.48 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(6-fluoro-8-azoniabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol is sourced from PubChem (CID 165006905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).