[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium

C23H32N3OS+ — CID 8802149

IUPAC[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium
SMILESC[C@H](NC(=O)C[NH+](C)Cc1nc2ccccc2s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31N3OS/c1-15(23-10-16-7-17(11-23)9-18(8-16)12-23)24-21(27)13-26(2)14-22-25-19-5-3-4-6-20(19)28-22/h3-6,15-18H,7-14H2,1-2H3,(H,24,27)/p+1/t15-,16?,17?,18?,23?/m0/s1
InChIKeyIGJDMVTWCQUQEQ-SCUMNGBJSA-O
MW398.60 g/mol
LogP3.03
Rot. Bonds6

About [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium (PubChem CID 8802149) has the molecular formula C23H32N3OS+ and a molecular weight of 398.60 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium
PubChem CID8802149
Molecular FormulaC23H32N3OS+
Molecular Weight398.60 g/mol
Exact Mass398.23
IUPAC Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium
SMILESC[C@H](NC(=O)C[NH+](C)Cc1nc2ccccc2s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31N3OS/c1-15(23-10-16-7-17(11-23)9-18(8-16)12-23)24-21(27)13-26(2)14-22-25-19-5-3-4-6-20(19)28-22/h3-6,15-18H,7-14H2,1-2H3,(H,24,27)/p+1/t15-,16?,17?,18?,23?/m0/s1
InChIKeyIGJDMVTWCQUQEQ-SCUMNGBJSA-O
XLogP3.03
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8801735
1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 8803257
1,3-benzothiazol-2-ylmethyl-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium
CID 8802852
1,3-benzothiazol-2-ylmethyl-methyl-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8803818
1,3-benzothiazol-2-ylmethyl-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8801475
1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8729561
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium
CID 8801901
1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8801551
1,3-benzothiazol-2-ylmethyl-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylazanium
CID 8802865
1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9252699

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium?
The IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium (CID 8802149) is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium.
What is the SMILES notation for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium?
The canonical SMILES for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium is C[C@H](NC(=O)C[NH+](C)Cc1nc2ccccc2s1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium?
The InChIKey is IGJDMVTWCQUQEQ-SCUMNGBJSA-O. The full InChI is InChI=1S/C23H31N3OS/c1-15(23-10-16-7-17(11-23)9-18(8-16)12-23)24-21(27)13-26(2)14-22-25-19-5-3-4-6-20(19)28-22/h3-6,15-18H,7-14H2,1-2H3,(H,24,27)/p+1/t15-,16?,17?,18?,23?/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium?
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium has a molecular weight of 398.60 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium is sourced from PubChem (CID 8802149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).