N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzohydrazide

C26H27N5O4S — CID 2412655

About N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzohydrazide

N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzohydrazide (PubChem CID 2412655) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzohydrazide.

Molecular Properties

• Compound Name: N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzohydrazide
• PubChem CID: 2412655
• Molecular Formula: C26H27N5O4S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.18
• IUPAC Name: N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzohydrazide
• SMILES: O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NNC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C26H27N5O4S/c32-22(13-14-31-24(34)18-5-1-2-6-19(18)25(31)35)29-30-23(33)17-11-9-16(10-12-17)15-36-26-27-20-7-3-4-8-21(20)28-26/h3-4,7-12,18-19H,1-2,5-6,13-15H2,(H,27,28)(H,29,32)(H,30,33)/t18-,19-/m1/s1
• InChIKey: OCKBQKFWOALBAK-RTBURBONSA-N
• XLogP: 3.18
• TPSA: 124.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzohydrazide?

The IUPAC name of 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) is N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzohydrazide.

What is the SMILES notation for N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzohydrazide?

The canonical SMILES for N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzohydrazide is O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NNC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1.

What is the InChIKey of N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzohydrazide?

The InChIKey is OCKBQKFWOALBAK-RTBURBONSA-N. The full InChI is InChI=1S/C26H27N5O4S/c32-22(13-14-31-24(34)18-5-1-2-6-19(18)25(31)35)29-30-23(33)17-11-9-16(10-12-17)15-36-26-27-20-7-3-4-8-21(20)28-26/h3-4,7-12,18-19H,1-2,5-6,13-15H2,(H,27,28)(H,29,32)(H,30,33)/t18-,19-/m1/s1.

What are the key properties of N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzohydrazide?

N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzohydrazide has a molecular weight of 505.60 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzohydrazide is sourced from PubChem (CID 2412655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).