4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[(2R)-2-(3-methylphenoxy)propanoyl]benzohydrazide

C25H24N4O3S — CID 2513761

IUPAC4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[(2R)-2-(3-methylphenoxy)propanoyl]benzohydrazide
SMILESCc1cccc(O[C@H](C)C(=O)NNC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)c1
InChIInChI=1S/C25H24N4O3S/c1-16-6-5-7-20(14-16)32-17(2)23(30)28-29-24(31)19-12-10-18(11-13-19)15-33-25-26-21-8-3-4-9-22(21)27-25/h3-14,17H,15H2,1-2H3,(H,26,27)(H,28,30)(H,29,31)/t17-/m1/s1
InChIKeyGBYZTUMUTYTIND-QGZVFWFLSA-N
MW460.56 g/mol
LogP4.39
Rot. Bonds7

About 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[(2R)-2-(3-methylphenoxy)propanoyl]benzohydrazide

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[(2R)-2-(3-methylphenoxy)propanoyl]benzohydrazide (PubChem CID 2513761) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[(2R)-2-(3-methylphenoxy)propanoyl]benzohydrazide.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[(2R)-2-(3-methylphenoxy)propanoyl]benzohydrazide
PubChem CID2513761
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[(2R)-2-(3-methylphenoxy)propanoyl]benzohydrazide
SMILESCc1cccc(O[C@H](C)C(=O)NNC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)c1
InChIInChI=1S/C25H24N4O3S/c1-16-6-5-7-20(14-16)32-17(2)23(30)28-29-24(31)19-12-10-18(11-13-19)15-33-25-26-21-8-3-4-9-22(21)27-25/h3-14,17H,15H2,1-2H3,(H,26,27)(H,28,30)(H,29,31)/t17-/m1/s1
InChIKeyGBYZTUMUTYTIND-QGZVFWFLSA-N
XLogP4.39
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide
CID 29410900
N-[4-[2-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-4-oxobutan-2-yl]benzamide
CID 46525583
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 2088527
4-acetyl-N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide
CID 29410939
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide
CID 39683302
N-[3-(1H-benzimidazol-2-yl)propyl]-2-(3-methylphenoxy)propanamide
CID 134032853
2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 673905
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(4-phenylbutanoyl)benzohydrazide
CID 46472312
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-2-sulfanylidene-1H-pyridine-3-carbohydrazide
CID 18287085
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-4-ethylthiadiazole-5-carbohydrazide
CID 29411110
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-methoxybutyl)benzamide
CID 55724972
N'-[(2S)-2-(4-ethylphenoxy)propanoyl]-3-methylbenzohydrazide
CID 9237504

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[(2R)-2-(3-methylphenoxy)propanoyl]benzohydrazide?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[(2R)-2-(3-methylphenoxy)propanoyl]benzohydrazide (CID 2513761) is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[(2R)-2-(3-methylphenoxy)propanoyl]benzohydrazide.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[(2R)-2-(3-methylphenoxy)propanoyl]benzohydrazide?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[(2R)-2-(3-methylphenoxy)propanoyl]benzohydrazide is Cc1cccc(O[C@H](C)C(=O)NNC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)c1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[(2R)-2-(3-methylphenoxy)propanoyl]benzohydrazide?
The InChIKey is GBYZTUMUTYTIND-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-16-6-5-7-20(14-16)32-17(2)23(30)28-29-24(31)19-12-10-18(11-13-19)15-33-25-26-21-8-3-4-9-22(21)27-25/h3-14,17H,15H2,1-2H3,(H,26,27)(H,28,30)(H,29,31)/t17-/m1/s1.
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[(2R)-2-(3-methylphenoxy)propanoyl]benzohydrazide?
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[(2R)-2-(3-methylphenoxy)propanoyl]benzohydrazide has a molecular weight of 460.56 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[(2R)-2-(3-methylphenoxy)propanoyl]benzohydrazide is sourced from PubChem (CID 2513761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).