(2S)-N-(1-adamantyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide

C20H24N2OS2 — CID 7756895

IUPAC(2S)-N-(1-adamantyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide
SMILESC[C@H](Sc1nc2ccccc2s1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24N2OS2/c1-12(24-19-21-16-4-2-3-5-17(16)25-19)18(23)22-20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,12-15H,6-11H2,1H3,(H,22,23)/t12-,13?,14?,15?,20?/m0/s1
InChIKeyHUFDIAVPBKDGMU-PGBBXINNSA-N
MW372.56 g/mol
LogP4.86
Rot. Bonds4

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

(2S)-N-(1-adamantyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide (PubChem CID 7756895) has the molecular formula C20H24N2OS2 and a molecular weight of 372.56 g/mol. Its IUPAC name is (2S)-N-(1-adamantyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(1-adamantyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide
PubChem CID7756895
Molecular FormulaC20H24N2OS2
Molecular Weight372.56 g/mol
Exact Mass372.13
IUPAC Name(2S)-N-(1-adamantyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide
SMILESC[C@H](Sc1nc2ccccc2s1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24N2OS2/c1-12(24-19-21-16-4-2-3-5-17(16)25-19)18(23)22-20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,12-15H,6-11H2,1H3,(H,22,23)/t12-,13?,14?,15?,20?/m0/s1
InChIKeyHUFDIAVPBKDGMU-PGBBXINNSA-N
XLogP4.86
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)propanamide
CID 4819450
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
N-(1-adamantyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 51141774
(2R)-N-(1-adamantyl)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanamide
CID 30735493
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide
CID 7865177
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-2-phenylpropyl]propanamide
CID 7756809
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 2621017
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 7756911
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium
CID 8803529
N'-[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]-2-hydroxybenzohydrazide
CID 97249038
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 98751980

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-adamantyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(1-adamantyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide (CID 7756895) is (2S)-N-(1-adamantyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(1-adamantyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(1-adamantyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide is C[C@H](Sc1nc2ccccc2s1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-N-(1-adamantyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide?
The InChIKey is HUFDIAVPBKDGMU-PGBBXINNSA-N. The full InChI is InChI=1S/C20H24N2OS2/c1-12(24-19-21-16-4-2-3-5-17(16)25-19)18(23)22-20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,12-15H,6-11H2,1H3,(H,22,23)/t12-,13?,14?,15?,20?/m0/s1.
What are the key properties of (2S)-N-(1-adamantyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide?
(2S)-N-(1-adamantyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide has a molecular weight of 372.56 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-adamantyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide is sourced from PubChem (CID 7756895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).