(E)-N-hydroxy-3-[4-[(6-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide;hydrochloride

C21H18ClN3O2S — CID 158932737

IUPAC(E)-N-hydroxy-3-[4-[(6-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1ccc(Cc2nc3ccc(-c4ccsc4)cc3[nH]2)cc1)NO
InChIInChI=1S/C21H17N3O2S.ClH/c25-21(24-26)8-5-14-1-3-15(4-2-14)11-20-22-18-7-6-16(12-19(18)23-20)17-9-10-27-13-17;/h1-10,12-13,26H,11H2,(H,22,23)(H,24,25);1H/b8-5+;
InChIKeyARWWNZBSYAIRHB-HAAWTFQLSA-N
MW411.91 g/mol
LogP4.82
Rot. Bonds5

About (E)-N-hydroxy-3-[4-[(6-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide;hydrochloride

(E)-N-hydroxy-3-[4-[(6-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide;hydrochloride (PubChem CID 158932737) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[(6-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[(6-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide;hydrochloride
PubChem CID158932737
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Name(E)-N-hydroxy-3-[4-[(6-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1ccc(Cc2nc3ccc(-c4ccsc4)cc3[nH]2)cc1)NO
InChIInChI=1S/C21H17N3O2S.ClH/c25-21(24-26)8-5-14-1-3-15(4-2-14)11-20-22-18-7-6-16(12-19(18)23-20)17-9-10-27-13-17;/h1-10,12-13,26H,11H2,(H,22,23)(H,24,25);1H/b8-5+;
InChIKeyARWWNZBSYAIRHB-HAAWTFQLSA-N
XLogP4.82
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(E)-N-hydroxy-3-[4-[[6-(hydroxymethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide
CID 58740829
(E)-3-[4-[(6-amino-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide
CID 58740717
(E)-3-[4-[[6-(dimethylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 162327337
(E)-N-hydroxy-3-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride
CID 160812157
(E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid
CID 58740600
(E)-N-hydroxy-3-[4-[[6-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride
CID 158843175
(E)-3-[4-[[6-(cyclopentylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 58740625
(E)-3-[4-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 159147600
3-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-N-hydroxyprop-2-enamide
CID 75030713
(E)-1-[4-[[6-[4-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]methyl]phenyl]-8-hydroxyoct-1-en-3-one
CID 142922671
(E)-N-(oxan-2-yloxy)-3-[4-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide
CID 58740708
(E)-3-[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 58740530

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[(6-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-hydroxy-3-[4-[(6-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide;hydrochloride (CID 158932737) is (E)-N-hydroxy-3-[4-[(6-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[(6-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-hydroxy-3-[4-[(6-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide;hydrochloride is Cl.O=C(/C=C/c1ccc(Cc2nc3ccc(-c4ccsc4)cc3[nH]2)cc1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[4-[(6-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide;hydrochloride?
The InChIKey is ARWWNZBSYAIRHB-HAAWTFQLSA-N. The full InChI is InChI=1S/C21H17N3O2S.ClH/c25-21(24-26)8-5-14-1-3-15(4-2-14)11-20-22-18-7-6-16(12-19(18)23-20)17-9-10-27-13-17;/h1-10,12-13,26H,11H2,(H,22,23)(H,24,25);1H/b8-5+;.
What are the key properties of (E)-N-hydroxy-3-[4-[(6-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide;hydrochloride?
(E)-N-hydroxy-3-[4-[(6-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide;hydrochloride has a molecular weight of 411.91 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-[(6-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 158932737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).