2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide

C25H28N4O3S2 — CID 16899406

IUPAC2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(N2CCN(C(=O)Cc3csc(SCC(=O)Nc4ccc(C)cc4)n3)CC2)cc1
InChIInChI=1S/C25H28N4O3S2/c1-18-3-5-19(6-4-18)26-23(30)17-34-25-27-20(16-33-25)15-24(31)29-13-11-28(12-14-29)21-7-9-22(32-2)10-8-21/h3-10,16H,11-15,17H2,1-2H3,(H,26,30)
InChIKeyIOTJCHIPXSHBKZ-UHFFFAOYSA-N
MW496.66 g/mol
LogP4.08
Rot. Bonds8

About 2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide

2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 16899406) has the molecular formula C25H28N4O3S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID16899406
Molecular FormulaC25H28N4O3S2
Molecular Weight496.66 g/mol
Exact Mass496.16
IUPAC Name2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(N2CCN(C(=O)Cc3csc(SCC(=O)Nc4ccc(C)cc4)n3)CC2)cc1
InChIInChI=1S/C25H28N4O3S2/c1-18-3-5-19(6-4-18)26-23(30)17-34-25-27-20(16-33-25)15-24(31)29-13-11-28(12-14-29)21-7-9-22(32-2)10-8-21/h3-10,16H,11-15,17H2,1-2H3,(H,26,30)
InChIKeyIOTJCHIPXSHBKZ-UHFFFAOYSA-N
XLogP4.08
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 16899394
N-(4-methoxyphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899465
2-[[4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16899402
N-(4-chlorophenyl)-2-[[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 16899261
2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 16899683
ethyl 2-[2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2998339
2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16899401
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 16900055
N-cyclopropyl-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899078
N-ethyl-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16898975
2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N,N-bis(2-methoxyethyl)acetamide
CID 16898958
N-(2-methoxy-4-methylphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899510

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 16899406) is 2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is COc1ccc(N2CCN(C(=O)Cc3csc(SCC(=O)Nc4ccc(C)cc4)n3)CC2)cc1.
What is the InChIKey of 2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is IOTJCHIPXSHBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S2/c1-18-3-5-19(6-4-18)26-23(30)17-34-25-27-20(16-33-25)15-24(31)29-13-11-28(12-14-29)21-7-9-22(32-2)10-8-21/h3-10,16H,11-15,17H2,1-2H3,(H,26,30).
What are the key properties of 2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 496.66 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 16899406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).