2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-phenylpropyl)acetamide

C21H21ClN2OS2 — CID 16900551

IUPAC2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-phenylpropyl)acetamide
SMILESO=C(Cc1csc(SCc2cccc(Cl)c2)n1)NCCCc1ccccc1
InChIInChI=1S/C21H21ClN2OS2/c22-18-10-4-8-17(12-18)14-26-21-24-19(15-27-21)13-20(25)23-11-5-9-16-6-2-1-3-7-16/h1-4,6-8,10,12,15H,5,9,11,13-14H2,(H,23,25)
InChIKeyRZMZKSBXCRXWOP-UHFFFAOYSA-N
MW417.00 g/mol
LogP5.38
Rot. Bonds9

About 2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-phenylpropyl)acetamide

2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 16900551) has the molecular formula C21H21ClN2OS2 and a molecular weight of 417.00 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-phenylpropyl)acetamide
PubChem CID16900551
Molecular FormulaC21H21ClN2OS2
Molecular Weight417.00 g/mol
Exact Mass416.08
IUPAC Name2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-phenylpropyl)acetamide
SMILESO=C(Cc1csc(SCc2cccc(Cl)c2)n1)NCCCc1ccccc1
InChIInChI=1S/C21H21ClN2OS2/c22-18-10-4-8-17(12-18)14-26-21-24-19(15-27-21)13-20(25)23-11-5-9-16-6-2-1-3-7-16/h1-4,6-8,10,12,15H,5,9,11,13-14H2,(H,23,25)
InChIKeyRZMZKSBXCRXWOP-UHFFFAOYSA-N
XLogP5.38
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.00
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-phenylpropyl)acetamide 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

2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-propylacetamide
CID 16900519
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 16900526
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methylbutyl)acetamide
CID 16900525
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 16900521
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-ethylphenyl)acetamide
CID 16900558
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2,6-dimethylphenyl)acetamide
CID 16900584
2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-(3-pyridin-4-ylpropyl)acetamide
CID 50952020
2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-propylacetamide
CID 16899931
N-(3-chloro-4-methoxyphenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900616
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxy-4-methylphenyl)acetamide
CID 16900611
2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 16899938
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(2-phenylethyl)acetamide
CID 16898720

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-phenylpropyl)acetamide (CID 16900551) is 2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-phenylpropyl)acetamide is O=C(Cc1csc(SCc2cccc(Cl)c2)n1)NCCCc1ccccc1.
What is the InChIKey of 2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-phenylpropyl)acetamide?
The InChIKey is RZMZKSBXCRXWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2OS2/c22-18-10-4-8-17(12-18)14-26-21-24-19(15-27-21)13-20(25)23-11-5-9-16-6-2-1-3-7-16/h1-4,6-8,10,12,15H,5,9,11,13-14H2,(H,23,25).
What are the key properties of 2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-phenylpropyl)acetamide?
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 417.00 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 16900551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).