N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide

C20H24N2OS — CID 24679536

IUPACN-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCc1nc2ccccc2s1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24N2OS/c23-18(5-6-19-21-16-3-1-2-4-17(16)24-19)22-20-10-13-7-14(11-20)9-15(8-13)12-20/h1-4,13-15H,5-12H2,(H,22,23)
InChIKeyADOYBYARCSIVPB-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.31
Rot. Bonds4

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

N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide (PubChem CID 24679536) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide
PubChem CID24679536
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC NameN-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCc1nc2ccccc2s1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24N2OS/c23-18(5-6-19-21-16-3-1-2-4-17(16)24-19)22-20-10-13-7-14(11-20)9-15(8-13)12-20/h1-4,13-15H,5-12H2,(H,22,23)
InChIKeyADOYBYARCSIVPB-UHFFFAOYSA-N
XLogP4.31
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[2-(1-adamantyl)acetyl]-5-(1,3-benzothiazol-2-yl)pentanehydrazide
CID 9326327
3-(1,3-benzothiazol-2-yl)-N-cyclopentylpropanamide
CID 9215184
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium
CID 8803529
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 163306556
3-(1,3-benzothiazol-2-yl)-N-[[(3S)-oxolan-3-yl]methyl]propanamide
CID 94171701
3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 2401628
3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide
CID 27741117
(E)-N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 7732481
3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 9404918
(2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid
CID 94218622
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 25361859
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3933681

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide (CID 24679536) is N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide is O=C(CCc1nc2ccccc2s1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide?
The InChIKey is ADOYBYARCSIVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c23-18(5-6-19-21-16-3-1-2-4-17(16)24-19)22-20-10-13-7-14(11-20)9-15(8-13)12-20/h1-4,13-15H,5-12H2,(H,22,23).
What are the key properties of N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide?
N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide has a molecular weight of 340.49 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 24679536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).