N'-[2-(1-adamantyl)acetyl]-5-(1,3-benzothiazol-2-yl)pentanehydrazide

C24H31N3O2S — CID 9326327

IUPACN'-[2-(1-adamantyl)acetyl]-5-(1,3-benzothiazol-2-yl)pentanehydrazide
SMILESO=C(CCCCc1nc2ccccc2s1)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31N3O2S/c28-21(7-3-4-8-23-25-19-5-1-2-6-20(19)30-23)26-27-22(29)15-24-12-16-9-17(13-24)11-18(10-16)14-24/h1-2,5-6,16-18H,3-4,7-15H2,(H,26,28)(H,27,29)
InChIKeyBMDLHJBUTCTDAB-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.76
Rot. Bonds7

About N'-[2-(1-adamantyl)acetyl]-5-(1,3-benzothiazol-2-yl)pentanehydrazide

N'-[2-(1-adamantyl)acetyl]-5-(1,3-benzothiazol-2-yl)pentanehydrazide (PubChem CID 9326327) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is N'-[2-(1-adamantyl)acetyl]-5-(1,3-benzothiazol-2-yl)pentanehydrazide.

Molecular Properties

Compound NameN'-[2-(1-adamantyl)acetyl]-5-(1,3-benzothiazol-2-yl)pentanehydrazide
PubChem CID9326327
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC NameN'-[2-(1-adamantyl)acetyl]-5-(1,3-benzothiazol-2-yl)pentanehydrazide
SMILESO=C(CCCCc1nc2ccccc2s1)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31N3O2S/c28-21(7-3-4-8-23-25-19-5-1-2-6-20(19)30-23)26-27-22(29)15-24-12-16-9-17(13-24)11-18(10-16)14-24/h1-2,5-6,16-18H,3-4,7-15H2,(H,26,28)(H,27,29)
InChIKeyBMDLHJBUTCTDAB-UHFFFAOYSA-N
XLogP4.76
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-adamantyl)acetyl]-5-(1,3-benzothiazol-2-yl)pentanehydrazide?
The IUPAC name of N'-[2-(1-adamantyl)acetyl]-5-(1,3-benzothiazol-2-yl)pentanehydrazide (CID 9326327) is N'-[2-(1-adamantyl)acetyl]-5-(1,3-benzothiazol-2-yl)pentanehydrazide.
What is the SMILES notation for N'-[2-(1-adamantyl)acetyl]-5-(1,3-benzothiazol-2-yl)pentanehydrazide?
The canonical SMILES for N'-[2-(1-adamantyl)acetyl]-5-(1,3-benzothiazol-2-yl)pentanehydrazide is O=C(CCCCc1nc2ccccc2s1)NNC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N'-[2-(1-adamantyl)acetyl]-5-(1,3-benzothiazol-2-yl)pentanehydrazide?
The InChIKey is BMDLHJBUTCTDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c28-21(7-3-4-8-23-25-19-5-1-2-6-20(19)30-23)26-27-22(29)15-24-12-16-9-17(13-24)11-18(10-16)14-24/h1-2,5-6,16-18H,3-4,7-15H2,(H,26,28)(H,27,29).
What are the key properties of N'-[2-(1-adamantyl)acetyl]-5-(1,3-benzothiazol-2-yl)pentanehydrazide?
N'-[2-(1-adamantyl)acetyl]-5-(1,3-benzothiazol-2-yl)pentanehydrazide has a molecular weight of 425.60 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-adamantyl)acetyl]-5-(1,3-benzothiazol-2-yl)pentanehydrazide is sourced from PubChem (CID 9326327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).