2-[[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]-N-ethylacetamide;2,2-difluoro-5-methylhexane

C26H45F2N5OS — CID 143203967

IUPAC2-[[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]-N-ethylacetamide;2,2-difluoro-5-methylhexane
SMILESCC(C)CCC(C)(F)F.CCNC(=O)CN(C)SN(C)c1ccc2c(c1)nc(C(C)(C)C)n2CC
InChIInChI=1S/C19H31N5OS.C7H14F2/c1-8-20-17(25)13-22(6)26-23(7)14-10-11-16-15(12-14)21-18(19(3,4)5)24(16)9-2;1-6(2)4-5-7(3,8)9/h10-12H,8-9,13H2,1-7H3,(H,20,25);6H,4-5H2,1-3H3
InChIKeyYOEHNITVTHABPL-UHFFFAOYSA-N
MW513.74 g/mol
LogP6.50
Rot. Bonds10

About 2-[[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]-N-ethylacetamide;2,2-difluoro-5-methylhexane

2-[[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]-N-ethylacetamide;2,2-difluoro-5-methylhexane (PubChem CID 143203967) has the molecular formula C26H45F2N5OS and a molecular weight of 513.74 g/mol. Its IUPAC name is 2-[[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]-N-ethylacetamide;2,2-difluoro-5-methylhexane.

Molecular Properties

Compound Name2-[[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]-N-ethylacetamide;2,2-difluoro-5-methylhexane
PubChem CID143203967
Molecular FormulaC26H45F2N5OS
Molecular Weight513.74 g/mol
Exact Mass513.33
IUPAC Name2-[[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]-N-ethylacetamide;2,2-difluoro-5-methylhexane
SMILESCC(C)CCC(C)(F)F.CCNC(=O)CN(C)SN(C)c1ccc2c(c1)nc(C(C)(C)C)n2CC
InChIInChI=1S/C19H31N5OS.C7H14F2/c1-8-20-17(25)13-22(6)26-23(7)14-10-11-16-15(12-14)21-18(19(3,4)5)24(16)9-2;1-6(2)4-5-7(3,8)9/h10-12H,8-9,13H2,1-7H3,(H,20,25);6H,4-5H2,1-3H3
InChIKeyYOEHNITVTHABPL-UHFFFAOYSA-N
XLogP6.50
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.74
LogP ≤ 56.50
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

methyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate
CID 143203982
N-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide
CID 143022312
2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine
CID 143204263
1-[4-[[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]-methylamino]sulfanylanilino]-3-hydroxypropan-2-one
CID 143022229
2-tert-butyl-1-ethyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanylbenzimidazol-5-amine
CID 143204170
N-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane
CID 143022280
2-tert-butyl-N-(diethylsulfamoyl)-1-ethyl-N-methylbenzimidazol-5-amine
CID 143022121
2-tert-butyl-1-ethyl-N-methoxy-N-methylbenzimidazole-5-carboxamide;cyclohexane
CID 142973027
2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane
CID 143022293
2-tert-butyl-1-ethyl-N-methylbenzimidazol-5-amine
CID 143022253
1-[4-[[2-tert-butyl-1-(4-ethoxy-2-methylbutyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]propan-1-one
CID 143204196
N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide
CID 143203948

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]-N-ethylacetamide;2,2-difluoro-5-methylhexane?
The IUPAC name of 2-[[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]-N-ethylacetamide;2,2-difluoro-5-methylhexane (CID 143203967) is 2-[[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]-N-ethylacetamide;2,2-difluoro-5-methylhexane.
What is the SMILES notation for 2-[[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]-N-ethylacetamide;2,2-difluoro-5-methylhexane?
The canonical SMILES for 2-[[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]-N-ethylacetamide;2,2-difluoro-5-methylhexane is CC(C)CCC(C)(F)F.CCNC(=O)CN(C)SN(C)c1ccc2c(c1)nc(C(C)(C)C)n2CC.
What is the InChIKey of 2-[[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]-N-ethylacetamide;2,2-difluoro-5-methylhexane?
The InChIKey is YOEHNITVTHABPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5OS.C7H14F2/c1-8-20-17(25)13-22(6)26-23(7)14-10-11-16-15(12-14)21-18(19(3,4)5)24(16)9-2;1-6(2)4-5-7(3,8)9/h10-12H,8-9,13H2,1-7H3,(H,20,25);6H,4-5H2,1-3H3.
What are the key properties of 2-[[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]-N-ethylacetamide;2,2-difluoro-5-methylhexane?
2-[[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]-N-ethylacetamide;2,2-difluoro-5-methylhexane has a molecular weight of 513.74 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]-N-ethylacetamide;2,2-difluoro-5-methylhexane is sourced from PubChem (CID 143203967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).