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

C21H28N4O2S2 — CID 4273361

IUPACN-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCc1csc(SCC(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)n1
InChIInChI=1S/C21H28N4O2S2/c1-15-13-28-20(22-15)29-14-18(26)23-16-5-7-17(8-6-16)24-9-11-25(12-10-24)19(27)21(2,3)4/h5-8,13H,9-12,14H2,1-4H3,(H,23,26)
InChIKeyKTMMAVLZBWZLIZ-UHFFFAOYSA-N
MW432.62 g/mol
LogP3.88
Rot. Bonds5

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

N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide (PubChem CID 4273361) has the molecular formula C21H28N4O2S2 and a molecular weight of 432.62 g/mol. Its IUPAC name is N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
PubChem CID4273361
Molecular FormulaC21H28N4O2S2
Molecular Weight432.62 g/mol
Exact Mass432.17
IUPAC NameN-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCc1csc(SCC(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)n1
InChIInChI=1S/C21H28N4O2S2/c1-15-13-28-20(22-15)29-14-18(26)23-16-5-7-17(8-6-16)24-9-11-25(12-10-24)19(27)21(2,3)4/h5-8,13H,9-12,14H2,1-4H3,(H,23,26)
InChIKeyKTMMAVLZBWZLIZ-UHFFFAOYSA-N
XLogP3.88
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.62
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4238927
N-(4-acetamidophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4031072
2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 3963869
2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16899406
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-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4588545
2-[[5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 30865086
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 3431528
N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 3894765
N-[4-(dimethylsulfamoyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2088011
N-(4-chlorophenyl)-2-[[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 16899261
2-(1-adamantyl)-N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 17335040

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide (CID 4273361) is N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide is Cc1csc(SCC(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)n1.
What is the InChIKey of N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The InChIKey is KTMMAVLZBWZLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S2/c1-15-13-28-20(22-15)29-14-18(26)23-16-5-7-17(8-6-16)24-9-11-25(12-10-24)19(27)21(2,3)4/h5-8,13H,9-12,14H2,1-4H3,(H,23,26).
What are the key properties of N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide has a molecular weight of 432.62 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4273361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).