3-methyl-N-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]butanamide

C21H24N2O2S2 — CID 23613231

IUPAC3-methyl-N-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]butanamide
SMILESCc1cccc(OCCSc2nc3ccc(NC(=O)CC(C)C)cc3s2)c1
InChIInChI=1S/C21H24N2O2S2/c1-14(2)11-20(24)22-16-7-8-18-19(13-16)27-21(23-18)26-10-9-25-17-6-4-5-15(3)12-17/h4-8,12-14H,9-11H2,1-3H3,(H,22,24)
InChIKeyDZWILYJLWJNXMZ-UHFFFAOYSA-N
MW400.57 g/mol
LogP5.76
Rot. Bonds8

About 3-methyl-N-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]butanamide

3-methyl-N-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]butanamide (PubChem CID 23613231) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 3-methyl-N-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]butanamide
PubChem CID23613231
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC Name3-methyl-N-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]butanamide
SMILESCc1cccc(OCCSc2nc3ccc(NC(=O)CC(C)C)cc3s2)c1
InChIInChI=1S/C21H24N2O2S2/c1-14(2)11-20(24)22-16-7-8-18-19(13-16)27-21(23-18)26-10-9-25-17-6-4-5-15(3)12-17/h4-8,12-14H,9-11H2,1-3H3,(H,22,24)
InChIKeyDZWILYJLWJNXMZ-UHFFFAOYSA-N
XLogP5.76
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613268
3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 2034693
2-(2-chlorophenoxy)-N-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
CID 23613213
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-phenoxypropanamide
CID 4781570
N-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide
CID 1303679
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]urea
CID 46268769
N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide
CID 20939545
N-[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide
CID 46290872
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
2-[[6-[(4-ethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 46269509
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide
CID 20931027
N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide
CID 20939393

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]butanamide?
The IUPAC name of 3-methyl-N-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]butanamide (CID 23613231) is 3-methyl-N-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]butanamide?
The canonical SMILES for 3-methyl-N-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]butanamide is Cc1cccc(OCCSc2nc3ccc(NC(=O)CC(C)C)cc3s2)c1.
What is the InChIKey of 3-methyl-N-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]butanamide?
The InChIKey is DZWILYJLWJNXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-14(2)11-20(24)22-16-7-8-18-19(13-16)27-21(23-18)26-10-9-25-17-6-4-5-15(3)12-17/h4-8,12-14H,9-11H2,1-3H3,(H,22,24).
What are the key properties of 3-methyl-N-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]butanamide?
3-methyl-N-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]butanamide has a molecular weight of 400.57 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]butanamide is sourced from PubChem (CID 23613231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).