N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

C26H25N3O3S2 — CID 46635603

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C26H25N3O3S2/c1-33-15-14-22(28-24(30)17-32-20-10-3-2-4-11-20)25(31)27-19-9-7-8-18(16-19)26-29-21-12-5-6-13-23(21)34-26/h2-13,16,22H,14-15,17H2,1H3,(H,27,31)(H,28,30)
InChIKeyBPBILVGPHAUHFW-UHFFFAOYSA-N
MW491.64 g/mol
LogP5.22
Rot. Bonds10

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (PubChem CID 46635603) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
PubChem CID46635603
Molecular FormulaC26H25N3O3S2
Molecular Weight491.64 g/mol
Exact Mass491.13
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C26H25N3O3S2/c1-33-15-14-22(28-24(30)17-32-20-10-3-2-4-11-20)25(31)27-19-9-7-8-18(16-19)26-29-21-12-5-6-13-23(21)34-26/h2-13,16,22H,14-15,17H2,1H3,(H,27,31)(H,28,30)
InChIKeyBPBILVGPHAUHFW-UHFFFAOYSA-N
XLogP5.22
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]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

(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 34754046
(2R)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-phenoxypropanamide
CID 1107338
N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24639191
N-(4-ethoxyphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24638591
N-(6-amino-3-pyridinyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 119516205
4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide
CID 55619442
(2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(1,3-thiazol-2-yl)butanamide
CID 40972842
(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide
CID 32694138
1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea
CID 7120930
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 16911452
N-(4-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 42997971
N-(5-acetamido-2-fluorophenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 55551210

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (CID 46635603) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is CSCCC(NC(=O)COc1ccccc1)C(=O)Nc1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The InChIKey is BPBILVGPHAUHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-33-15-14-22(28-24(30)17-32-20-10-3-2-4-11-20)25(31)27-19-9-7-8-18(16-19)26-29-21-12-5-6-13-23(21)34-26/h2-13,16,22H,14-15,17H2,1H3,(H,27,31)(H,28,30).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide has a molecular weight of 491.64 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is sourced from PubChem (CID 46635603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).