[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate

C25H21ClFN3O3S — CID 16503211

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate
SMILESO=C(COC(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)NCc1ccc(F)cc1
InChIInChI=1S/C25H21ClFN3O3S/c26-19-8-11-22-21(12-19)29-25(30(22)14-18-4-2-1-3-5-18)34-16-24(32)33-15-23(31)28-13-17-6-9-20(27)10-7-17/h1-12H,13-16H2,(H,28,31)
InChIKeyYELWIYHAIVHNOD-UHFFFAOYSA-N
MW497.98 g/mol
LogP4.83
Rot. Bonds9

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate (PubChem CID 16503211) has the molecular formula C25H21ClFN3O3S and a molecular weight of 497.98 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate
PubChem CID16503211
Molecular FormulaC25H21ClFN3O3S
Molecular Weight497.98 g/mol
Exact Mass497.10
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate
SMILESO=C(COC(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)NCc1ccc(F)cc1
InChIInChI=1S/C25H21ClFN3O3S/c26-19-8-11-22-21(12-19)29-25(30(22)14-18-4-2-1-3-5-18)34-16-24(32)33-15-23(31)28-13-17-6-9-20(27)10-7-17/h1-12H,13-16H2,(H,28,31)
InChIKeyYELWIYHAIVHNOD-UHFFFAOYSA-N
XLogP4.83
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

phenacyl 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate
CID 16503216
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetamide
CID 3892285
N-benzyl-2-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 46347404
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 5011390
[2-(3-methoxyanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 46267794
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 46267809
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(1H-indol-3-yl)ethanone
CID 3354677
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175294
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 35985704
N-(benzylcarbamoyl)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide
CID 3604261
ethyl 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2618905
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2409632

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate (CID 16503211) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate is O=C(COC(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate?
The InChIKey is YELWIYHAIVHNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O3S/c26-19-8-11-22-21(12-19)29-25(30(22)14-18-4-2-1-3-5-18)34-16-24(32)33-15-23(31)28-13-17-6-9-20(27)10-7-17/h1-12H,13-16H2,(H,28,31).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate has a molecular weight of 497.98 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate is sourced from PubChem (CID 16503211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).