(E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-[(Z)-3-methylsulfanylprop-2-enyl]benzimidazol-5-yl]prop-2-enamide

C17H21N3O3S — CID 143019451

IUPAC(E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-[(Z)-3-methylsulfanylprop-2-enyl]benzimidazol-5-yl]prop-2-enamide
SMILESCS/C=C\Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CCCO
InChIInChI=1S/C17H21N3O3S/c1-24-11-2-4-16-18-14-12-13(6-8-17(22)19-23)5-7-15(14)20(16)9-3-10-21/h2,5-8,11-12,21,23H,3-4,9-10H2,1H3,(H,19,22)/b8-6+,11-2-
InChIKeyNAGVTRFVWJOVLX-HPYDECDBSA-N
MW347.44 g/mol
LogP2.36
Rot. Bonds8

About (E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-[(Z)-3-methylsulfanylprop-2-enyl]benzimidazol-5-yl]prop-2-enamide

(E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-[(Z)-3-methylsulfanylprop-2-enyl]benzimidazol-5-yl]prop-2-enamide (PubChem CID 143019451) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-[(Z)-3-methylsulfanylprop-2-enyl]benzimidazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-[(Z)-3-methylsulfanylprop-2-enyl]benzimidazol-5-yl]prop-2-enamide
PubChem CID143019451
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-[(Z)-3-methylsulfanylprop-2-enyl]benzimidazol-5-yl]prop-2-enamide
SMILESCS/C=C\Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CCCO
InChIInChI=1S/C17H21N3O3S/c1-24-11-2-4-16-18-14-12-13(6-8-17(22)19-23)5-7-15(14)20(16)9-3-10-21/h2,5-8,11-12,21,23H,3-4,9-10H2,1H3,(H,19,22)/b8-6+,11-2-
InChIKeyNAGVTRFVWJOVLX-HPYDECDBSA-N
XLogP2.36
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.36
H-Bond Donors ≤ 53
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

N-hydroxy-3-[1-(3-hydroxypropyl)-2-(phenylmethoxymethyl)benzimidazol-5-yl]prop-2-enamide
CID 72757507
(E)-N-hydroxy-3-[1-(3-hydroxypropyl)benzimidazol-5-yl]prop-2-enamide
CID 44564880
N-hydroxy-3-[2-(2-methylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enamide
CID 73231737
(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-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 88934376
N-hydroxy-3-[1-[2-(methylamino)ethyl]-2-non-6-enylbenzimidazol-5-yl]prop-2-enamide
CID 73231899
(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide
CID 11452842
3-(1,2-dimethylbenzimidazol-5-yl)-N-hydroxyprop-2-enamide
CID 72969789
(E)-N-hydroxy-3-[1-methyl-2-(3-phenylpropyl)benzimidazol-5-yl]prop-2-enamide
CID 11186705
(E)-3-[1-[3-[ethyl(propyl)amino]propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 143019515
(E)-3-[2-butyl-1-[3-(propan-2-ylamino)propyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide;bis(2,2,2-trifluoroacetic acid)
CID 53364054
3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 73231663

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-[(Z)-3-methylsulfanylprop-2-enyl]benzimidazol-5-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-[(Z)-3-methylsulfanylprop-2-enyl]benzimidazol-5-yl]prop-2-enamide (CID 143019451) is (E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-[(Z)-3-methylsulfanylprop-2-enyl]benzimidazol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-[(Z)-3-methylsulfanylprop-2-enyl]benzimidazol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-[(Z)-3-methylsulfanylprop-2-enyl]benzimidazol-5-yl]prop-2-enamide is CS/C=C\Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CCCO.
What is the InChIKey of (E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-[(Z)-3-methylsulfanylprop-2-enyl]benzimidazol-5-yl]prop-2-enamide?
The InChIKey is NAGVTRFVWJOVLX-HPYDECDBSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-24-11-2-4-16-18-14-12-13(6-8-17(22)19-23)5-7-15(14)20(16)9-3-10-21/h2,5-8,11-12,21,23H,3-4,9-10H2,1H3,(H,19,22)/b8-6+,11-2-.
What are the key properties of (E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-[(Z)-3-methylsulfanylprop-2-enyl]benzimidazol-5-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-[(Z)-3-methylsulfanylprop-2-enyl]benzimidazol-5-yl]prop-2-enamide has a molecular weight of 347.44 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-[(Z)-3-methylsulfanylprop-2-enyl]benzimidazol-5-yl]prop-2-enamide is sourced from PubChem (CID 143019451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).