2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide

C22H25N3O2S3 — CID 55375605

IUPAC2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
SMILESCCCCSc1nnc(SC(C(=O)Nc2cc(C)ccc2OC)c2ccccc2)s1
InChIInChI=1S/C22H25N3O2S3/c1-4-5-13-28-21-24-25-22(30-21)29-19(16-9-7-6-8-10-16)20(26)23-17-14-15(2)11-12-18(17)27-3/h6-12,14,19H,4-5,13H2,1-3H3,(H,23,26)
InChIKeyOUSHIVRLQHIYOW-UHFFFAOYSA-N
MW459.66 g/mol
LogP6.22
Rot. Bonds10

About 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide

2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide (PubChem CID 55375605) has the molecular formula C22H25N3O2S3 and a molecular weight of 459.66 g/mol. Its IUPAC name is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
PubChem CID55375605
Molecular FormulaC22H25N3O2S3
Molecular Weight459.66 g/mol
Exact Mass459.11
IUPAC Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
SMILESCCCCSc1nnc(SC(C(=O)Nc2cc(C)ccc2OC)c2ccccc2)s1
InChIInChI=1S/C22H25N3O2S3/c1-4-5-13-28-21-24-25-22(30-21)29-19(16-9-7-6-8-10-16)20(26)23-17-14-15(2)11-12-18(17)27-3/h6-12,14,19H,4-5,13H2,1-3H3,(H,23,26)
InChIKeyOUSHIVRLQHIYOW-UHFFFAOYSA-N
XLogP6.22
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.66
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide 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)-2-[[5-(2-methoxy-5-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 2417748
N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 60605238
N-(2-methoxy-5-methylphenyl)-2-phenyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 4783734
(2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 2397519
(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8910348
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 4172156
(2R)-N-(2-methoxy-5-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 2460572
(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 8938992
(2R)-2-(2,4-difluorophenyl)sulfanyl-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 9046235
(2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2621115
(2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 40804688
(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 8723048

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
The IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide (CID 55375605) is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
The canonical SMILES for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide is CCCCSc1nnc(SC(C(=O)Nc2cc(C)ccc2OC)c2ccccc2)s1.
What is the InChIKey of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
The InChIKey is OUSHIVRLQHIYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S3/c1-4-5-13-28-21-24-25-22(30-21)29-19(16-9-7-6-8-10-16)20(26)23-17-14-15(2)11-12-18(17)27-3/h6-12,14,19H,4-5,13H2,1-3H3,(H,23,26).
What are the key properties of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide has a molecular weight of 459.66 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide is sourced from PubChem (CID 55375605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).