N'-[3-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)propanoyl]adamantane-1-carbohydrazide

C21H24FN3O3S — CID 118717387

IUPACN'-[3-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)propanoyl]adamantane-1-carbohydrazide
SMILESO=C(CCn1sc2cccc(F)c2c1=O)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24FN3O3S/c22-15-2-1-3-16-18(15)19(27)25(29-16)5-4-17(26)23-24-20(28)21-9-12-6-13(10-21)8-14(7-12)11-21/h1-3,12-14H,4-11H2,(H,23,26)(H,24,28)
InChIKeyAPWQEHXONFBVFY-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.96
Rot. Bonds4

About N'-[3-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)propanoyl]adamantane-1-carbohydrazide

N'-[3-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)propanoyl]adamantane-1-carbohydrazide (PubChem CID 118717387) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is N'-[3-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)propanoyl]adamantane-1-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)propanoyl]adamantane-1-carbohydrazide
PubChem CID118717387
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC NameN'-[3-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)propanoyl]adamantane-1-carbohydrazide
SMILESO=C(CCn1sc2cccc(F)c2c1=O)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24FN3O3S/c22-15-2-1-3-16-18(15)19(27)25(29-16)5-4-17(26)23-24-20(28)21-9-12-6-13(10-21)8-14(7-12)11-21/h1-3,12-14H,4-11H2,(H,23,26)(H,24,28)
InChIKeyAPWQEHXONFBVFY-UHFFFAOYSA-N
XLogP2.96
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)propanoyl]adamantane-1-carbohydrazide?
The IUPAC name of N'-[3-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)propanoyl]adamantane-1-carbohydrazide (CID 118717387) is N'-[3-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)propanoyl]adamantane-1-carbohydrazide.
What is the SMILES notation for N'-[3-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)propanoyl]adamantane-1-carbohydrazide?
The canonical SMILES for N'-[3-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)propanoyl]adamantane-1-carbohydrazide is O=C(CCn1sc2cccc(F)c2c1=O)NNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N'-[3-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)propanoyl]adamantane-1-carbohydrazide?
The InChIKey is APWQEHXONFBVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c22-15-2-1-3-16-18(15)19(27)25(29-16)5-4-17(26)23-24-20(28)21-9-12-6-13(10-21)8-14(7-12)11-21/h1-3,12-14H,4-11H2,(H,23,26)(H,24,28).
What are the key properties of N'-[3-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)propanoyl]adamantane-1-carbohydrazide?
N'-[3-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)propanoyl]adamantane-1-carbohydrazide has a molecular weight of 417.51 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)propanoyl]adamantane-1-carbohydrazide is sourced from PubChem (CID 118717387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).