N-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane

C27H40F2N4O2S — CID 143022280

IUPACN-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane
SMILESCC.CC(=O)Nc1ccc(SN(C)c2ccc3c(c2)nc(C(C)(F)F)n3CC(C)C)cc1.CCOC
InChIInChI=1S/C22H26F2N4OS.C3H8O.C2H6/c1-14(2)13-28-20-11-8-17(12-19(20)26-21(28)22(4,23)24)27(5)30-18-9-6-16(7-10-18)25-15(3)29;1-3-4-2;1-2/h6-12,14H,13H2,1-5H3,(H,25,29);3H2,1-2H3;1-2H3
InChIKeyZGXIBISJRGYWHQ-UHFFFAOYSA-N
MW522.71 g/mol
LogP7.58
Rot. Bonds8

About N-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane

N-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane (PubChem CID 143022280) has the molecular formula C27H40F2N4O2S and a molecular weight of 522.71 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane
PubChem CID143022280
Molecular FormulaC27H40F2N4O2S
Molecular Weight522.71 g/mol
Exact Mass522.28
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane
SMILESCC.CC(=O)Nc1ccc(SN(C)c2ccc3c(c2)nc(C(C)(F)F)n3CC(C)C)cc1.CCOC
InChIInChI=1S/C22H26F2N4OS.C3H8O.C2H6/c1-14(2)13-28-20-11-8-17(12-19(20)26-21(28)22(4,23)24)27(5)30-18-9-6-16(7-10-18)25-15(3)29;1-3-4-2;1-2/h6-12,14H,13H2,1-5H3,(H,25,29);3H2,1-2H3;1-2H3
InChIKeyZGXIBISJRGYWHQ-UHFFFAOYSA-N
XLogP7.58
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.71
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[methyl-[1-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide
CID 143204100
1-tert-butyl-3-[4-[[1-(4-ethoxy-2-methylbutyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]urea
CID 143204083
1-[4-[[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]-methylamino]sulfanylanilino]-3-hydroxypropan-2-one
CID 143022229
N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide
CID 143021897
N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide
CID 143022243
N-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide
CID 143022312
N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide
CID 143203948
1,1-difluorocyclohexane;N-[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]acetamide
CID 143204055
2-[[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]-N-ethylacetamide;2,2-difluoro-5-methylhexane
CID 143203967
N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(dimethylamino)acetamide;methylcyclohexane
CID 143022324
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
4-amino-N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[4-[[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]-3-methylbutanamide
CID 157189595

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane (CID 143022280) is N-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane is CC.CC(=O)Nc1ccc(SN(C)c2ccc3c(c2)nc(C(C)(F)F)n3CC(C)C)cc1.CCOC.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane?
The InChIKey is ZGXIBISJRGYWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4OS.C3H8O.C2H6/c1-14(2)13-28-20-11-8-17(12-19(20)26-21(28)22(4,23)24)27(5)30-18-9-6-16(7-10-18)25-15(3)29;1-3-4-2;1-2/h6-12,14H,13H2,1-5H3,(H,25,29);3H2,1-2H3;1-2H3.
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane?
N-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane has a molecular weight of 522.71 g/mol, XLogP of 7.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane is sourced from PubChem (CID 143022280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).