5-[2-[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]-1,3-thiazol-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

C20H24FN3O3S — CID 118987753

IUPAC5-[2-[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]-1,3-thiazol-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESCOCCOCc1cc(F)ccc1-c1nc(C2CCC3NC(=O)NC3C2)cs1
InChIInChI=1S/C20H24FN3O3S/c1-26-6-7-27-10-13-8-14(21)3-4-15(13)19-22-18(11-28-19)12-2-5-16-17(9-12)24-20(25)23-16/h3-4,8,11-12,16-17H,2,5-7,9-10H2,1H3,(H2,23,24,25)
InChIKeyCNFUPKLTQJENRB-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.43
Rot. Bonds7

About 5-[2-[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]-1,3-thiazol-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

5-[2-[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]-1,3-thiazol-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (PubChem CID 118987753) has the molecular formula C20H24FN3O3S and a molecular weight of 405.50 g/mol. Its IUPAC name is 5-[2-[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]-1,3-thiazol-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]-1,3-thiazol-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
PubChem CID118987753
Molecular FormulaC20H24FN3O3S
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Name5-[2-[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]-1,3-thiazol-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESCOCCOCc1cc(F)ccc1-c1nc(C2CCC3NC(=O)NC3C2)cs1
InChIInChI=1S/C20H24FN3O3S/c1-26-6-7-27-10-13-8-14(21)3-4-15(13)19-22-18(11-28-19)12-2-5-16-17(9-12)24-20(25)23-16/h3-4,8,11-12,16-17H,2,5-7,9-10H2,1H3,(H2,23,24,25)
InChIKeyCNFUPKLTQJENRB-UHFFFAOYSA-N
XLogP3.43
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]-1,3-thiazol-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]-1,3-thiazol-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The IUPAC name of 5-[2-[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]-1,3-thiazol-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (CID 118987753) is 5-[2-[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]-1,3-thiazol-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.
What is the SMILES notation for 5-[2-[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]-1,3-thiazol-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The canonical SMILES for 5-[2-[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]-1,3-thiazol-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is COCCOCc1cc(F)ccc1-c1nc(C2CCC3NC(=O)NC3C2)cs1.
What is the InChIKey of 5-[2-[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]-1,3-thiazol-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The InChIKey is CNFUPKLTQJENRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S/c1-26-6-7-27-10-13-8-14(21)3-4-15(13)19-22-18(11-28-19)12-2-5-16-17(9-12)24-20(25)23-16/h3-4,8,11-12,16-17H,2,5-7,9-10H2,1H3,(H2,23,24,25).
What are the key properties of 5-[2-[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]-1,3-thiazol-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
5-[2-[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]-1,3-thiazol-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one has a molecular weight of 405.50 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]-1,3-thiazol-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is sourced from PubChem (CID 118987753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).