N-[(1R)-1-(1-adamantyl)ethyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide

C23H30N2O2S — CID 92679023

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
SMILESC[C@@H](NC(=O)CCCn1sc2ccccc2c1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30N2O2S/c1-15(23-12-16-9-17(13-23)11-18(10-16)14-23)24-21(26)7-4-8-25-22(27)19-5-2-3-6-20(19)28-25/h2-3,5-6,15-18H,4,7-14H2,1H3,(H,24,26)/t15-,16?,17?,18?,23?/m1/s1
InChIKeyBGFZQCLPEXYZKA-LRYXAPPNSA-N
MW398.57 g/mol
LogP4.56
Rot. Bonds6

About N-[(1R)-1-(1-adamantyl)ethyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide

N-[(1R)-1-(1-adamantyl)ethyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide (PubChem CID 92679023) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
PubChem CID92679023
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
SMILESC[C@@H](NC(=O)CCCn1sc2ccccc2c1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30N2O2S/c1-15(23-12-16-9-17(13-23)11-18(10-16)14-23)24-21(26)7-4-8-25-22(27)19-5-2-3-6-20(19)28-25/h2-3,5-6,15-18H,4,7-14H2,1H3,(H,24,26)/t15-,16?,17?,18?,23?/m1/s1
InChIKeyBGFZQCLPEXYZKA-LRYXAPPNSA-N
XLogP4.56
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-1-(1-adamantyl)ethyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide 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

N-[1-(1-adamantyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 4810854
N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 92678971
N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 93052161
N-[(1R)-1-(1-adamantyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 7689141
N-[(1S)-1-(1-adamantyl)ethyl]-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354426
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide
CID 92678898
3-[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 7984777
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675244
N-[(1S)-1-(1-adamantyl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 7689156
N-(2,4-dimethylphenyl)-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
CID 22515047
N-[1-(1-adamantyl)ethyl]-4-(4-tert-butylphenoxy)butanamide
CID 4280324
3-(1H-indol-3-yl)-2-[4-(3-oxo-1,2-benzothiazol-2-yl)butanoylamino]propanoic acid
CID 91821513

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide (CID 92679023) is N-[(1R)-1-(1-adamantyl)ethyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide is C[C@@H](NC(=O)CCCn1sc2ccccc2c1=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide?
The InChIKey is BGFZQCLPEXYZKA-LRYXAPPNSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-15(23-12-16-9-17(13-23)11-18(10-16)14-23)24-21(26)7-4-8-25-22(27)19-5-2-3-6-20(19)28-25/h2-3,5-6,15-18H,4,7-14H2,1H3,(H,24,26)/t15-,16?,17?,18?,23?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide?
N-[(1R)-1-(1-adamantyl)ethyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide has a molecular weight of 398.57 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)ethyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 92679023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).