4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide

C25H21N7O3S — CID 30238564

IUPAC4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide
SMILESO=C(CCc1nc(-c2ccncc2)no1)NNC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C25H21N7O3S/c33-21(9-10-22-29-23(32-35-22)17-11-13-26-14-12-17)30-31-24(34)18-7-5-16(6-8-18)15-36-25-27-19-3-1-2-4-20(19)28-25/h1-8,11-14H,9-10,15H2,(H,27,28)(H,30,33)(H,31,34)
InChIKeySRKRFAPQTOMMRY-UHFFFAOYSA-N
MW499.56 g/mol
LogP3.69
Rot. Bonds8

About 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide (PubChem CID 30238564) has the molecular formula C25H21N7O3S and a molecular weight of 499.56 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide
PubChem CID30238564
Molecular FormulaC25H21N7O3S
Molecular Weight499.56 g/mol
Exact Mass499.14
IUPAC Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide
SMILESO=C(CCc1nc(-c2ccncc2)no1)NNC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C25H21N7O3S/c33-21(9-10-22-29-23(32-35-22)17-11-13-26-14-12-17)30-31-24(34)18-7-5-16(6-8-18)15-36-25-27-19-3-1-2-4-20(19)28-25/h1-8,11-14H,9-10,15H2,(H,27,28)(H,30,33)(H,31,34)
InChIKeySRKRFAPQTOMMRY-UHFFFAOYSA-N
XLogP3.69
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(4-phenylbutanoyl)benzohydrazide
CID 46472312
4-chloro-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide
CID 41467160
N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]pyridine-4-carbohydrazide
CID 4690916
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-phenylbenzohydrazide
CID 78774579
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide
CID 29410900
N-[2-[2-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
CID 24647425
N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzohydrazide
CID 2412655
N-[4-[2-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-4-oxobutan-2-yl]benzamide
CID 46525583
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-6-oxo-1H-pyridazine-3-carbohydrazide
CID 29410898
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]oxolane-2-carbohydrazide
CID 42905169
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

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide (CID 30238564) is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide is O=C(CCc1nc(-c2ccncc2)no1)NNC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide?
The InChIKey is SRKRFAPQTOMMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O3S/c33-21(9-10-22-29-23(32-35-22)17-11-13-26-14-12-17)30-31-24(34)18-7-5-16(6-8-18)15-36-25-27-19-3-1-2-4-20(19)28-25/h1-8,11-14H,9-10,15H2,(H,27,28)(H,30,33)(H,31,34).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide?
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide has a molecular weight of 499.56 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide is sourced from PubChem (CID 30238564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).