N-(1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide

C19H22N2O2S — CID 4875293

IUPACN-(1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(Cn1sc2ccccc2c1=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22N2O2S/c22-17(11-21-18(23)15-3-1-2-4-16(15)24-21)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,20,22)
InChIKeyPXEAWBCDHQZUQK-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.15
Rot. Bonds3

About N-(1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide

N-(1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 4875293) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is N-(1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID4875293
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC NameN-(1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(Cn1sc2ccccc2c1=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22N2O2S/c22-17(11-21-18(23)15-3-1-2-4-16(15)24-21)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,20,22)
InChIKeyPXEAWBCDHQZUQK-UHFFFAOYSA-N
XLogP3.15
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-(1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide (CID 4875293) is N-(1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-(1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide is O=C(Cn1sc2ccccc2c1=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is PXEAWBCDHQZUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c22-17(11-21-18(23)15-3-1-2-4-16(15)24-21)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,20,22).
What are the key properties of N-(1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
N-(1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 342.46 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 4875293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).