(E)-3-[2-benzylsulfanyl-1-[3-(dimethylamino)-2,2-dimethylpropyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide

C24H30N4O2S — CID 11774992

IUPAC(E)-3-[2-benzylsulfanyl-1-[3-(dimethylamino)-2,2-dimethylpropyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESCN(C)CC(C)(C)Cn1c(SCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIInChI=1S/C24H30N4O2S/c1-24(2,16-27(3)4)17-28-21-12-10-18(11-13-22(29)26-30)14-20(21)25-23(28)31-15-19-8-6-5-7-9-19/h5-14,30H,15-17H2,1-4H3,(H,26,29)/b13-11+
InChIKeyJISPBCDLHOSGLR-ACCUITESSA-N
MW438.60 g/mol
LogP4.43
Rot. Bonds9

About (E)-3-[2-benzylsulfanyl-1-[3-(dimethylamino)-2,2-dimethylpropyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide

(E)-3-[2-benzylsulfanyl-1-[3-(dimethylamino)-2,2-dimethylpropyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 11774992) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is (E)-3-[2-benzylsulfanyl-1-[3-(dimethylamino)-2,2-dimethylpropyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-benzylsulfanyl-1-[3-(dimethylamino)-2,2-dimethylpropyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
PubChem CID11774992
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name(E)-3-[2-benzylsulfanyl-1-[3-(dimethylamino)-2,2-dimethylpropyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESCN(C)CC(C)(C)Cn1c(SCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIInChI=1S/C24H30N4O2S/c1-24(2,16-27(3)4)17-28-21-12-10-18(11-13-22(29)26-30)14-20(21)25-23(28)31-15-19-8-6-5-7-9-19/h5-14,30H,15-17H2,1-4H3,(H,26,29)/b13-11+
InChIKeyJISPBCDLHOSGLR-ACCUITESSA-N
XLogP4.43
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 73231663
3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[2-(3-methoxyphenyl)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 85422002
(E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 89061370
(E)-N-hydroxy-3-[4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]prop-2-enamide
CID 177378852
(E)-N-hydroxy-3-[1-(2-methylpropyl)-2-(4-phenylbutyl)benzimidazol-5-yl]prop-2-enamide
CID 58816194
(E)-3-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 88934376
methyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate
CID 53363516
(E)-N-hydroxy-3-[1-methyl-2-(3-phenylpropyl)benzimidazol-5-yl]prop-2-enamide
CID 11186705
(E)-3-[1-[2-(dimethylamino)ethyl]-2-(2-phenylcyclopropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 53363796
N-hydroxy-3-[1-methyl-2-[[(2-phenylacetyl)amino]methyl]benzimidazol-5-yl]prop-2-enamide
CID 72772160
(E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 57429930
(E)-3-[1-[3-[ethyl(propyl)amino]propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 143019515

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-benzylsulfanyl-1-[3-(dimethylamino)-2,2-dimethylpropyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[2-benzylsulfanyl-1-[3-(dimethylamino)-2,2-dimethylpropyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide (CID 11774992) is (E)-3-[2-benzylsulfanyl-1-[3-(dimethylamino)-2,2-dimethylpropyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[2-benzylsulfanyl-1-[3-(dimethylamino)-2,2-dimethylpropyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[2-benzylsulfanyl-1-[3-(dimethylamino)-2,2-dimethylpropyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide is CN(C)CC(C)(C)Cn1c(SCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21.
What is the InChIKey of (E)-3-[2-benzylsulfanyl-1-[3-(dimethylamino)-2,2-dimethylpropyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is JISPBCDLHOSGLR-ACCUITESSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-24(2,16-27(3)4)17-28-21-12-10-18(11-13-22(29)26-30)14-20(21)25-23(28)31-15-19-8-6-5-7-9-19/h5-14,30H,15-17H2,1-4H3,(H,26,29)/b13-11+.
What are the key properties of (E)-3-[2-benzylsulfanyl-1-[3-(dimethylamino)-2,2-dimethylpropyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[2-benzylsulfanyl-1-[3-(dimethylamino)-2,2-dimethylpropyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 438.60 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-benzylsulfanyl-1-[3-(dimethylamino)-2,2-dimethylpropyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 11774992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).