2-fluoro-5-[2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]-1,3-benzoxazol-6-yl]aniline

C26H27FN4O2S — CID 126657703

IUPAC2-fluoro-5-[2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]-1,3-benzoxazol-6-yl]aniline
SMILESCS(C)(C)CCOCn1c(-c2nc3ccc(-c4ccc(F)c(N)c4)cc3o2)nc2ccccc21
InChIInChI=1S/C26H27FN4O2S/c1-34(2,3)13-12-32-16-31-23-7-5-4-6-21(23)29-25(31)26-30-22-11-9-18(15-24(22)33-26)17-8-10-19(27)20(28)14-17/h4-11,14-15H,12-13,16,28H2,1-3H3
InChIKeyQDFWPCNZVWKBOU-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.90
Rot. Bonds7

About 2-fluoro-5-[2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]-1,3-benzoxazol-6-yl]aniline

2-fluoro-5-[2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]-1,3-benzoxazol-6-yl]aniline (PubChem CID 126657703) has the molecular formula C26H27FN4O2S and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-fluoro-5-[2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]-1,3-benzoxazol-6-yl]aniline.

Molecular Properties

Compound Name2-fluoro-5-[2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]-1,3-benzoxazol-6-yl]aniline
PubChem CID126657703
Molecular FormulaC26H27FN4O2S
Molecular Weight478.59 g/mol
Exact Mass478.18
IUPAC Name2-fluoro-5-[2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]-1,3-benzoxazol-6-yl]aniline
SMILESCS(C)(C)CCOCn1c(-c2nc3ccc(-c4ccc(F)c(N)c4)cc3o2)nc2ccccc21
InChIInChI=1S/C26H27FN4O2S/c1-34(2,3)13-12-32-16-31-23-7-5-4-6-21(23)29-25(31)26-30-22-11-9-18(15-24(22)33-26)17-8-10-19(27)20(28)14-17/h4-11,14-15H,12-13,16,28H2,1-3H3
InChIKeyQDFWPCNZVWKBOU-UHFFFAOYSA-N
XLogP5.90
TPSA79.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(6-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
CID 126657704
2-fluoro-4-(1-propylbenzimidazol-2-yl)aniline
CID 63187871
4-(1-ethylbenzimidazol-2-yl)-2-fluoroaniline
CID 63187870
ethane;2-[(2-hexylbenzimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
CID 145298097
2-fluoro-5-(5-methyl-2-phenyl-1,3-oxazol-4-yl)aniline
CID 115049958
5-(6-fluoro-1,3-benzoxazol-2-yl)-2-methylaniline
CID 63675449
2-fluoro-4-(6-methyl-1,3-benzoxazol-2-yl)aniline
CID 55158304
5-(1-ethyl-4-fluorobenzimidazol-2-yl)-2-fluoroaniline
CID 60835551
2-fluoro-4-[1-(2-fluoroethyl)benzimidazol-2-yl]aniline
CID 58362359
2-amino-4-[1-(2-methoxyethyl)benzimidazol-2-yl]phenol
CID 136872120
[6-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl] methanesulfonate
CID 141280552
6-(9-phenylcarbazol-3-yl)-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
CID 158893330

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]-1,3-benzoxazol-6-yl]aniline?
The IUPAC name of 2-fluoro-5-[2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]-1,3-benzoxazol-6-yl]aniline (CID 126657703) is 2-fluoro-5-[2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]-1,3-benzoxazol-6-yl]aniline.
What is the SMILES notation for 2-fluoro-5-[2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]-1,3-benzoxazol-6-yl]aniline?
The canonical SMILES for 2-fluoro-5-[2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]-1,3-benzoxazol-6-yl]aniline is CS(C)(C)CCOCn1c(-c2nc3ccc(-c4ccc(F)c(N)c4)cc3o2)nc2ccccc21.
What is the InChIKey of 2-fluoro-5-[2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]-1,3-benzoxazol-6-yl]aniline?
The InChIKey is QDFWPCNZVWKBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2S/c1-34(2,3)13-12-32-16-31-23-7-5-4-6-21(23)29-25(31)26-30-22-11-9-18(15-24(22)33-26)17-8-10-19(27)20(28)14-17/h4-11,14-15H,12-13,16,28H2,1-3H3.
What are the key properties of 2-fluoro-5-[2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]-1,3-benzoxazol-6-yl]aniline?
2-fluoro-5-[2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]-1,3-benzoxazol-6-yl]aniline has a molecular weight of 478.59 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]-1,3-benzoxazol-6-yl]aniline is sourced from PubChem (CID 126657703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).