N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

C17H22N4O3S3 — CID 4238927

IUPACN-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCc1csc(SCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)n1
InChIInChI=1S/C17H22N4O3S3/c1-13-11-25-17(18-13)26-12-16(22)19-14-3-5-15(6-4-14)20-7-9-21(10-8-20)27(2,23)24/h3-6,11H,7-10,12H2,1-2H3,(H,19,22)
InChIKeyBZBFGCIOHSDMFY-UHFFFAOYSA-N
MW426.59 g/mol
LogP2.26
Rot. Bonds6

About N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide (PubChem CID 4238927) has the molecular formula C17H22N4O3S3 and a molecular weight of 426.59 g/mol. Its IUPAC name is N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
PubChem CID4238927
Molecular FormulaC17H22N4O3S3
Molecular Weight426.59 g/mol
Exact Mass426.09
IUPAC NameN-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCc1csc(SCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)n1
InChIInChI=1S/C17H22N4O3S3/c1-13-11-25-17(18-13)26-12-16(22)19-14-3-5-15(6-4-14)20-7-9-21(10-8-20)27(2,23)24/h3-6,11H,7-10,12H2,1-2H3,(H,19,22)
InChIKeyBZBFGCIOHSDMFY-UHFFFAOYSA-N
XLogP2.26
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 52.26
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

N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4273361
N-(4-acetamidophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4031072
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 4546501
N-[4-(dimethylsulfamoyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2088011
N-(3-methylsulfonylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 8936324
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4881188
2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16899406
N-(3,5-dichlorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2532912
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 3911025
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 3965707
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-(2-morpholin-4-ylethylsulfanyl)acetamide
CID 134064822
N-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4588545

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide (CID 4238927) is N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide is Cc1csc(SCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)n1.
What is the InChIKey of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The InChIKey is BZBFGCIOHSDMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S3/c1-13-11-25-17(18-13)26-12-16(22)19-14-3-5-15(6-4-14)20-7-9-21(10-8-20)27(2,23)24/h3-6,11H,7-10,12H2,1-2H3,(H,19,22).
What are the key properties of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide has a molecular weight of 426.59 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4238927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).