[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium

C23H31N4O2S+ — CID 8803529

IUPAC[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium
SMILESC[C@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)[NH+](C)Cc1nc2ccccc2s1
InChIInChI=1S/C23H30N4O2S/c1-14(27(2)13-20-24-18-5-3-4-6-19(18)30-20)21(28)25-22(29)26-23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,14-17H,7-13H2,1-2H3,(H2,25,26,28,29)/p+1/t14-,15?,16?,17?,23?/m1/s1
InChIKeyOHKRAWDBTNYEEP-KWJFTMPMSA-O
MW427.59 g/mol
LogP2.49
Rot. Bonds5

About [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium

[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium (PubChem CID 8803529) has the molecular formula C23H31N4O2S+ and a molecular weight of 427.59 g/mol. Its IUPAC name is [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium.

Molecular Properties

Compound Name[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium
PubChem CID8803529
Molecular FormulaC23H31N4O2S+
Molecular Weight427.59 g/mol
Exact Mass427.22
IUPAC Name[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium
SMILESC[C@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)[NH+](C)Cc1nc2ccccc2s1
InChIInChI=1S/C23H30N4O2S/c1-14(27(2)13-20-24-18-5-3-4-6-19(18)30-20)21(28)25-22(29)26-23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,14-17H,7-13H2,1-2H3,(H2,25,26,28,29)/p+1/t14-,15?,16?,17?,23?/m1/s1
InChIKeyOHKRAWDBTNYEEP-KWJFTMPMSA-O
XLogP2.49
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium with MolForge

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Related Compounds

1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 8802473
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[(2-methylphenyl)methyl]azanium
CID 9347931
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8803518
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
CID 9347687
N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide
CID 24679536
1,3-benzothiazol-2-ylmethyl-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8803348
(2S)-N-(1-adamantyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide
CID 7756895
1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]azanium
CID 8802656
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium
CID 8802149
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 8802577
(2R)-N-(1-adamantyl)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanamide
CID 30735493
1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]azanium
CID 8801731

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium?
The IUPAC name of [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium (CID 8803529) is [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium.
What is the SMILES notation for [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium?
The canonical SMILES for [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium is C[C@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)[NH+](C)Cc1nc2ccccc2s1.
What is the InChIKey of [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium?
The InChIKey is OHKRAWDBTNYEEP-KWJFTMPMSA-O. The full InChI is InChI=1S/C23H30N4O2S/c1-14(27(2)13-20-24-18-5-3-4-6-19(18)30-20)21(28)25-22(29)26-23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,14-17H,7-13H2,1-2H3,(H2,25,26,28,29)/p+1/t14-,15?,16?,17?,23?/m1/s1.
What are the key properties of [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium?
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium has a molecular weight of 427.59 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium is sourced from PubChem (CID 8803529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).