N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(1-adamantyl)acetamide

C21H25N3O2S — CID 3981360

IUPACN-(6-acetamido-1,3-benzothiazol-2-yl)-2-(1-adamantyl)acetamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)CC34CC5CC(CC(C5)C3)C4)sc2c1
InChIInChI=1S/C21H25N3O2S/c1-12(25)22-16-2-3-17-18(7-16)27-20(23-17)24-19(26)11-21-8-13-4-14(9-21)6-15(5-13)10-21/h2-3,7,13-15H,4-6,8-11H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyCVXNENJQTFITNY-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.80
Rot. Bonds4

About N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(1-adamantyl)acetamide

N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(1-adamantyl)acetamide (PubChem CID 3981360) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(1-adamantyl)acetamide.

Molecular Properties

Compound NameN-(6-acetamido-1,3-benzothiazol-2-yl)-2-(1-adamantyl)acetamide
PubChem CID3981360
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-(6-acetamido-1,3-benzothiazol-2-yl)-2-(1-adamantyl)acetamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)CC34CC5CC(CC(C5)C3)C4)sc2c1
InChIInChI=1S/C21H25N3O2S/c1-12(25)22-16-2-3-17-18(7-16)27-20(23-17)24-19(26)11-21-8-13-4-14(9-21)6-15(5-13)10-21/h2-3,7,13-15H,4-6,8-11H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyCVXNENJQTFITNY-UHFFFAOYSA-N
XLogP4.80
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-(1-adamantyl)acetamide
CID 4203560
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 954022
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyclohexylacetamide
CID 46290973
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyanoacetamide
CID 168521756
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 4281794
N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]acetamide
CID 50882316
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 30515096
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 7254652
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 7254203
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-[(4-methylcyclohexyl)sulfamoyl]acetamide
CID 56540115
3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
CID 57257022
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)acetamide
CID 51336701

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(1-adamantyl)acetamide?
The IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(1-adamantyl)acetamide (CID 3981360) is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(1-adamantyl)acetamide.
What is the SMILES notation for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(1-adamantyl)acetamide?
The canonical SMILES for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(1-adamantyl)acetamide is CC(=O)Nc1ccc2nc(NC(=O)CC34CC5CC(CC(C5)C3)C4)sc2c1.
What is the InChIKey of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(1-adamantyl)acetamide?
The InChIKey is CVXNENJQTFITNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-12(25)22-16-2-3-17-18(7-16)27-20(23-17)24-19(26)11-21-8-13-4-14(9-21)6-15(5-13)10-21/h2-3,7,13-15H,4-6,8-11H2,1H3,(H,22,25)(H,23,24,26).
What are the key properties of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(1-adamantyl)acetamide?
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(1-adamantyl)acetamide has a molecular weight of 383.52 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(1-adamantyl)acetamide is sourced from PubChem (CID 3981360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).