1-[4-[[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]-methylamino]sulfanylanilino]-3-hydroxypropan-2-one

C21H24F2N4O2S — CID 143022229

IUPAC1-[4-[[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]-methylamino]sulfanylanilino]-3-hydroxypropan-2-one
SMILESCCn1c(C(C)(F)F)nc2cc(N(C)Sc3ccc(NCC(=O)CO)cc3)ccc21
InChIInChI=1S/C21H24F2N4O2S/c1-4-27-19-10-7-15(11-18(19)25-20(27)21(2,22)23)26(3)30-17-8-5-14(6-9-17)24-12-16(29)13-28/h5-11,24,28H,4,12-13H2,1-3H3
InChIKeyZWTHLDRLTXEJCX-UHFFFAOYSA-N
MW434.51 g/mol
LogP4.28
Rot. Bonds9

About 1-[4-[[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]-methylamino]sulfanylanilino]-3-hydroxypropan-2-one

1-[4-[[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]-methylamino]sulfanylanilino]-3-hydroxypropan-2-one (PubChem CID 143022229) has the molecular formula C21H24F2N4O2S and a molecular weight of 434.51 g/mol. Its IUPAC name is 1-[4-[[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]-methylamino]sulfanylanilino]-3-hydroxypropan-2-one.

Molecular Properties

Compound Name1-[4-[[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]-methylamino]sulfanylanilino]-3-hydroxypropan-2-one
PubChem CID143022229
Molecular FormulaC21H24F2N4O2S
Molecular Weight434.51 g/mol
Exact Mass434.16
IUPAC Name1-[4-[[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]-methylamino]sulfanylanilino]-3-hydroxypropan-2-one
SMILESCCn1c(C(C)(F)F)nc2cc(N(C)Sc3ccc(NCC(=O)CO)cc3)ccc21
InChIInChI=1S/C21H24F2N4O2S/c1-4-27-19-10-7-15(11-18(19)25-20(27)21(2,22)23)26(3)30-17-8-5-14(6-9-17)24-12-16(29)13-28/h5-11,24,28H,4,12-13H2,1-3H3
InChIKeyZWTHLDRLTXEJCX-UHFFFAOYSA-N
XLogP4.28
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide
CID 143022312
N-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane
CID 143022280
N-[4-[methyl-[1-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide
CID 143204100
2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane
CID 143022293
N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide
CID 143021897
1-tert-butyl-3-[4-[[1-(4-ethoxy-2-methylbutyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]urea
CID 143204083
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-(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
N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(dimethylamino)acetamide;methylcyclohexane
CID 143022324
2-[[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]-N-ethylacetamide;2,2-difluoro-5-methylhexane
CID 143203967
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]-methylamino]sulfanylanilino]-3-hydroxypropan-2-one?
The IUPAC name of 1-[4-[[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]-methylamino]sulfanylanilino]-3-hydroxypropan-2-one (CID 143022229) is 1-[4-[[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]-methylamino]sulfanylanilino]-3-hydroxypropan-2-one.
What is the SMILES notation for 1-[4-[[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]-methylamino]sulfanylanilino]-3-hydroxypropan-2-one?
The canonical SMILES for 1-[4-[[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]-methylamino]sulfanylanilino]-3-hydroxypropan-2-one is CCn1c(C(C)(F)F)nc2cc(N(C)Sc3ccc(NCC(=O)CO)cc3)ccc21.
What is the InChIKey of 1-[4-[[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]-methylamino]sulfanylanilino]-3-hydroxypropan-2-one?
The InChIKey is ZWTHLDRLTXEJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O2S/c1-4-27-19-10-7-15(11-18(19)25-20(27)21(2,22)23)26(3)30-17-8-5-14(6-9-17)24-12-16(29)13-28/h5-11,24,28H,4,12-13H2,1-3H3.
What are the key properties of 1-[4-[[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]-methylamino]sulfanylanilino]-3-hydroxypropan-2-one?
1-[4-[[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]-methylamino]sulfanylanilino]-3-hydroxypropan-2-one has a molecular weight of 434.51 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]-methylamino]sulfanylanilino]-3-hydroxypropan-2-one is sourced from PubChem (CID 143022229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).