methyl 3-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]-(2-methylpropyl)amino]propanoate

C18H23F2N3O3S — CID 55820421

IUPACmethyl 3-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)Cn1c(SC(F)F)nc2ccccc21
InChIInChI=1S/C18H23F2N3O3S/c1-12(2)10-22(9-8-16(25)26-3)15(24)11-23-14-7-5-4-6-13(14)21-18(23)27-17(19)20/h4-7,12,17H,8-11H2,1-3H3
InChIKeyYGXOLUDMJMJZAQ-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.40
Rot. Bonds9

About methyl 3-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]-(2-methylpropyl)amino]propanoate

methyl 3-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]-(2-methylpropyl)amino]propanoate (PubChem CID 55820421) has the molecular formula C18H23F2N3O3S and a molecular weight of 399.46 g/mol. Its IUPAC name is methyl 3-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]-(2-methylpropyl)amino]propanoate
PubChem CID55820421
Molecular FormulaC18H23F2N3O3S
Molecular Weight399.46 g/mol
Exact Mass399.14
IUPAC Namemethyl 3-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)Cn1c(SC(F)F)nc2ccccc21
InChIInChI=1S/C18H23F2N3O3S/c1-12(2)10-22(9-8-16(25)26-3)15(24)11-23-14-7-5-4-6-13(14)21-18(23)27-17(19)20/h4-7,12,17H,8-11H2,1-3H3
InChIKeyYGXOLUDMJMJZAQ-UHFFFAOYSA-N
XLogP3.40
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]-3-methylbutanamide
CID 46543245
1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-3-methylurea
CID 86835783
2-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-N-ethylacetamide
CID 86908094
methyl 4-[[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]methyl]benzoate
CID 55406136
N-(1,3-benzothiazol-2-ylmethyl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methylacetamide
CID 134040673
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 43022686
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 36670264
methyl 3-[[2-(4-aminopyrazol-1-yl)acetyl]-(2-methylpropyl)amino]propanoate
CID 61110278
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(6-methyl-2-pyridinyl)acetamide
CID 75479114
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238415
methyl 3-[3,3-diphenylpropanoyl(2-methylpropyl)amino]propanoate
CID 52663836
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-pyridin-4-ylacetamide
CID 39953718

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]-(2-methylpropyl)amino]propanoate (CID 55820421) is methyl 3-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)Cn1c(SC(F)F)nc2ccccc21.
What is the InChIKey of methyl 3-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]-(2-methylpropyl)amino]propanoate?
The InChIKey is YGXOLUDMJMJZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O3S/c1-12(2)10-22(9-8-16(25)26-3)15(24)11-23-14-7-5-4-6-13(14)21-18(23)27-17(19)20/h4-7,12,17H,8-11H2,1-3H3.
What are the key properties of methyl 3-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]-(2-methylpropyl)amino]propanoate?
methyl 3-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]-(2-methylpropyl)amino]propanoate has a molecular weight of 399.46 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 55820421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).