1,3-benzothiazol-2-ylmethyl 3-acetamidoadamantane-1-carboxylate

C21H24N2O3S — CID 18164527

IUPAC1,3-benzothiazol-2-ylmethyl 3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)OCc1nc4ccccc4s1)(C3)C2
InChIInChI=1S/C21H24N2O3S/c1-13(24)23-21-9-14-6-15(10-21)8-20(7-14,12-21)19(25)26-11-18-22-16-4-2-3-5-17(16)27-18/h2-5,14-15H,6-12H2,1H3,(H,23,24)
InChIKeyPBVIBVHYWNJEAS-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.81
Rot. Bonds4

About 1,3-benzothiazol-2-ylmethyl 3-acetamidoadamantane-1-carboxylate

1,3-benzothiazol-2-ylmethyl 3-acetamidoadamantane-1-carboxylate (PubChem CID 18164527) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-acetamidoadamantane-1-carboxylate
PubChem CID18164527
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)OCc1nc4ccccc4s1)(C3)C2
InChIInChI=1S/C21H24N2O3S/c1-13(24)23-21-9-14-6-15(10-21)8-20(7-14,12-21)19(25)26-11-18-22-16-4-2-3-5-17(16)27-18/h2-5,14-15H,6-12H2,1H3,(H,23,24)
InChIKeyPBVIBVHYWNJEAS-UHFFFAOYSA-N
XLogP3.81
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-2-ylmethyl 2-(adamantane-1-carbonylamino)acetate
CID 8002354
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidoadamantane-1-carboxylate
CID 55328220
(2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate
CID 55328213
N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide
CID 24679536
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate
CID 98365525
(2-oxo-1,2-diphenylethyl) 3-acetamidoadamantane-1-carboxylate
CID 4028003
2-(4-chlorophenoxy)ethyl (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29246551
[(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 25337929
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-acetamidoadamantane-1-carboxylate
CID 55544864
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate
CID 98244288
[2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29345331
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 9105686

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-acetamidoadamantane-1-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-acetamidoadamantane-1-carboxylate (CID 18164527) is 1,3-benzothiazol-2-ylmethyl 3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-acetamidoadamantane-1-carboxylate is CC(=O)NC12CC3CC(C1)CC(C(=O)OCc1nc4ccccc4s1)(C3)C2.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-acetamidoadamantane-1-carboxylate?
The InChIKey is PBVIBVHYWNJEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-13(24)23-21-9-14-6-15(10-21)8-20(7-14,12-21)19(25)26-11-18-22-16-4-2-3-5-17(16)27-18/h2-5,14-15H,6-12H2,1H3,(H,23,24).
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-acetamidoadamantane-1-carboxylate?
1,3-benzothiazol-2-ylmethyl 3-acetamidoadamantane-1-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 3.81, 4 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 3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 18164527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).