N-[1-(4-methylphenyl)propyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide

C21H24N2O4S — CID 132661233

IUPACN-[1-(4-methylphenyl)propyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
SMILESCCC(NC(=O)CCCN1C(=O)c2ccccc2S1(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C21H24N2O4S/c1-3-18(16-12-10-15(2)11-13-16)22-20(24)9-6-14-23-21(25)17-7-4-5-8-19(17)28(23,26)27/h4-5,7-8,10-13,18H,3,6,9,14H2,1-2H3,(H,22,24)
InChIKeyFMOZTXCUIMNSCW-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.19
Rot. Bonds7

About N-[1-(4-methylphenyl)propyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide

N-[1-(4-methylphenyl)propyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide (PubChem CID 132661233) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)propyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)propyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
PubChem CID132661233
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC NameN-[1-(4-methylphenyl)propyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
SMILESCCC(NC(=O)CCCN1C(=O)c2ccccc2S1(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C21H24N2O4S/c1-3-18(16-12-10-15(2)11-13-16)22-20(24)9-6-14-23-21(25)17-7-4-5-8-19(17)28(23,26)27/h4-5,7-8,10-13,18H,3,6,9,14H2,1-2H3,(H,22,24)
InChIKeyFMOZTXCUIMNSCW-UHFFFAOYSA-N
XLogP3.19
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-(4-methylphenyl)propyl]-4-(1,1,3-trioxo-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

4-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-phenylpropyl]butanamide
CID 92685405
N-[(1R)-1-(4-methylphenyl)propyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9296847
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 92646681
N-[1-(4-ethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 133230741
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224
N-[(4-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100668399
4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
CID 99957426
ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
CID 40849661
ethyl 3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
CID 5115973
N-tert-butyl-2-[(4-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide
CID 132729187
N-[1-(2,4,5-trimethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 133220228
4-(1,3-dioxoisoindol-2-yl)-N-(1-phenylbutyl)butanamide
CID 17477366

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)propyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?
The IUPAC name of N-[1-(4-methylphenyl)propyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide (CID 132661233) is N-[1-(4-methylphenyl)propyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide.
What is the SMILES notation for N-[1-(4-methylphenyl)propyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?
The canonical SMILES for N-[1-(4-methylphenyl)propyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide is CCC(NC(=O)CCCN1C(=O)c2ccccc2S1(=O)=O)c1ccc(C)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)propyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?
The InChIKey is FMOZTXCUIMNSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-18(16-12-10-15(2)11-13-16)22-20(24)9-6-14-23-21(25)17-7-4-5-8-19(17)28(23,26)27/h4-5,7-8,10-13,18H,3,6,9,14H2,1-2H3,(H,22,24).
What are the key properties of N-[1-(4-methylphenyl)propyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?
N-[1-(4-methylphenyl)propyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide has a molecular weight of 400.50 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)propyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 132661233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).