1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate

C22H23F2N3O3S — CID 75853459

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)OC(C)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C22H23F2N3O3S/c1-13(2)25-19(28)12-31-18-11-7-4-8-15(18)21(29)30-14(3)20-26-16-9-5-6-10-17(16)27(20)22(23)24/h4-11,13-14,22H,12H2,1-3H3,(H,25,28)
InChIKeyGSBIJGJUUQUWNX-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.97
Rot. Bonds8

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (PubChem CID 75853459) has the molecular formula C22H23F2N3O3S and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
PubChem CID75853459
Molecular FormulaC22H23F2N3O3S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)OC(C)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C22H23F2N3O3S/c1-13(2)25-19(28)12-31-18-11-7-4-8-15(18)21(29)30-14(3)20-26-16-9-5-6-10-17(16)27(20)22(23)24/h4-11,13-14,22H,12H2,1-3H3,(H,25,28)
InChIKeyGSBIJGJUUQUWNX-UHFFFAOYSA-N
XLogP4.97
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl benzoate
CID 18155834
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-methylindole-3-carboxylate
CID 51110128
[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate
CID 52532641
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate
CID 18155838
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate
CID 52548700
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate
CID 134001745
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,2-dimethylpropyl)benzoate
CID 166323021
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
CID 52505117
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate
CID 40656243
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 55380808
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 51261747
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-methylcyclopropane-1-carboxylate
CID 134011207

Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (CID 75853459) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is CC(C)NC(=O)CSc1ccccc1C(=O)OC(C)c1nc2ccccc2n1C(F)F.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The InChIKey is GSBIJGJUUQUWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3S/c1-13(2)25-19(28)12-31-18-11-7-4-8-15(18)21(29)30-14(3)20-26-16-9-5-6-10-17(16)27(20)22(23)24/h4-11,13-14,22H,12H2,1-3H3,(H,25,28).
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate has a molecular weight of 447.51 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is sourced from PubChem (CID 75853459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).