N-(3-hydroxy-5,7-dimethyl-1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide

C21H26N2O3S — CID 118090902

IUPACN-(3-hydroxy-5,7-dimethyl-1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
SMILESCC12CC3(C)CC(O)(C1)CC(NC(=O)Cn1sc4ccccc4c1=O)(C2)C3
InChIInChI=1S/C21H26N2O3S/c1-18-8-19(2)10-20(9-18,13-21(26,11-18)12-19)22-16(24)7-23-17(25)14-5-3-4-6-15(14)27-23/h3-6,26H,7-13H2,1-2H3,(H,22,24)
InChIKeyKWWIQXSAESVAOP-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.04
Rot. Bonds3

About N-(3-hydroxy-5,7-dimethyl-1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide

N-(3-hydroxy-5,7-dimethyl-1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 118090902) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-(3-hydroxy-5,7-dimethyl-1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-hydroxy-5,7-dimethyl-1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID118090902
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-(3-hydroxy-5,7-dimethyl-1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
SMILESCC12CC3(C)CC(O)(C1)CC(NC(=O)Cn1sc4ccccc4c1=O)(C2)C3
InChIInChI=1S/C21H26N2O3S/c1-18-8-19(2)10-20(9-18,13-21(26,11-18)12-19)22-16(24)7-23-17(25)14-5-3-4-6-15(14)27-23/h3-6,26H,7-13H2,1-2H3,(H,22,24)
InChIKeyKWWIQXSAESVAOP-UHFFFAOYSA-N
XLogP3.04
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-5,7-dimethyl-1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-(3-hydroxy-5,7-dimethyl-1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide (CID 118090902) is N-(3-hydroxy-5,7-dimethyl-1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-(3-hydroxy-5,7-dimethyl-1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-(3-hydroxy-5,7-dimethyl-1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide is CC12CC3(C)CC(O)(C1)CC(NC(=O)Cn1sc4ccccc4c1=O)(C2)C3.
What is the InChIKey of N-(3-hydroxy-5,7-dimethyl-1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is KWWIQXSAESVAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-18-8-19(2)10-20(9-18,13-21(26,11-18)12-19)22-16(24)7-23-17(25)14-5-3-4-6-15(14)27-23/h3-6,26H,7-13H2,1-2H3,(H,22,24).
What are the key properties of N-(3-hydroxy-5,7-dimethyl-1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
N-(3-hydroxy-5,7-dimethyl-1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 386.52 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-5,7-dimethyl-1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 118090902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).