1,3-benzothiazol-2-ylmethyl 2-(adamantane-1-carbonylamino)acetate

C21H24N2O3S — CID 8002354

IUPAC1,3-benzothiazol-2-ylmethyl 2-(adamantane-1-carbonylamino)acetate
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)OCc1nc2ccccc2s1
InChIInChI=1S/C21H24N2O3S/c24-19(26-12-18-23-16-3-1-2-4-17(16)27-18)11-22-20(25)21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,13-15H,5-12H2,(H,22,25)
InChIKeyNWYWKBKKRMNSLR-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.67
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 2-(adamantane-1-carbonylamino)acetate

1,3-benzothiazol-2-ylmethyl 2-(adamantane-1-carbonylamino)acetate (PubChem CID 8002354) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-(adamantane-1-carbonylamino)acetate
PubChem CID8002354
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-(adamantane-1-carbonylamino)acetate
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)OCc1nc2ccccc2s1
InChIInChI=1S/C21H24N2O3S/c24-19(26-12-18-23-16-3-1-2-4-17(16)27-18)11-22-20(25)21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,13-15H,5-12H2,(H,22,25)
InChIKeyNWYWKBKKRMNSLR-UHFFFAOYSA-N
XLogP3.67
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-2-ylmethyl 3-acetamidoadamantane-1-carboxylate
CID 18164527
(4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
CID 7190613
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(adamantane-1-carbonylamino)acetate
CID 135690605
1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate
CID 31706891
1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate
CID 2397721
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 24653006
1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate
CID 7703664
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190632
1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate
CID 78760113
1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate
CID 78765396
N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide
CID 24679536
1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate
CID 7190791

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(adamantane-1-carbonylamino)acetate (CID 8002354) is 1,3-benzothiazol-2-ylmethyl 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-(adamantane-1-carbonylamino)acetate is O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is NWYWKBKKRMNSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c24-19(26-12-18-23-16-3-1-2-4-17(16)27-18)11-22-20(25)21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,13-15H,5-12H2,(H,22,25).
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-(adamantane-1-carbonylamino)acetate?
1,3-benzothiazol-2-ylmethyl 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 384.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 8002354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).