2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide

C16H22N4O3S3 — CID 4546501

IUPAC2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=O)CSC3=NCCS3)cc2)CC1
InChIInChI=1S/C16H22N4O3S3/c1-26(22,23)20-9-7-19(8-10-20)14-4-2-13(3-5-14)18-15(21)12-25-16-17-6-11-24-16/h2-5H,6-12H2,1H3,(H,18,21)
InChIKeyDGZACDYDDPRZNE-UHFFFAOYSA-N
MW414.58 g/mol
LogP1.54
Rot. Bonds5

About 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide (PubChem CID 4546501) has the molecular formula C16H22N4O3S3 and a molecular weight of 414.58 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
PubChem CID4546501
Molecular FormulaC16H22N4O3S3
Molecular Weight414.58 g/mol
Exact Mass414.09
IUPAC Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=O)CSC3=NCCS3)cc2)CC1
InChIInChI=1S/C16H22N4O3S3/c1-26(22,23)20-9-7-19(8-10-20)14-4-2-13(3-5-14)18-15(21)12-25-16-17-6-11-24-16/h2-5H,6-12H2,1H3,(H,18,21)
InChIKeyDGZACDYDDPRZNE-UHFFFAOYSA-N
XLogP1.54
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 3435498
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
CID 3886802
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4238927
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 3670644
4-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 1133694
N-[4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 3647952
N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 4283347
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(3,4-dimethylphenyl)acetamide
CID 7856042
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-(2-morpholin-4-ylethylsulfanyl)acetamide
CID 134064822
2-(3,5-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 652754
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 3683510
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4553018

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide (CID 4546501) is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide is CS(=O)(=O)N1CCN(c2ccc(NC(=O)CSC3=NCCS3)cc2)CC1.
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is DGZACDYDDPRZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S3/c1-26(22,23)20-9-7-19(8-10-20)14-4-2-13(3-5-14)18-15(21)12-25-16-17-6-11-24-16/h2-5H,6-12H2,1H3,(H,18,21).
What are the key properties of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 414.58 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 4546501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).