N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide

C23H25ClN4OS2 — CID 3559553

IUPACN-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2csc(SCC(=O)Nc3cccc(Cl)c3N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C23H25ClN4OS2/c1-16-6-8-17(9-7-16)20-14-30-23(26-20)31-15-21(29)25-19-5-3-4-18(24)22(19)28-12-10-27(2)11-13-28/h3-9,14H,10-13,15H2,1-2H3,(H,25,29)
InChIKeyQOELUPPEYLSAGF-UHFFFAOYSA-N
MW473.07 g/mol
LogP5.25
Rot. Bonds6

About N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide

N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide (PubChem CID 3559553) has the molecular formula C23H25ClN4OS2 and a molecular weight of 473.07 g/mol. Its IUPAC name is N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
PubChem CID3559553
Molecular FormulaC23H25ClN4OS2
Molecular Weight473.07 g/mol
Exact Mass472.12
IUPAC NameN-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2csc(SCC(=O)Nc3cccc(Cl)c3N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C23H25ClN4OS2/c1-16-6-8-17(9-7-16)20-14-30-23(26-20)31-15-21(29)25-19-5-3-4-18(24)22(19)28-12-10-27(2)11-13-28/h3-9,14H,10-13,15H2,1-2H3,(H,25,29)
InChIKeyQOELUPPEYLSAGF-UHFFFAOYSA-N
XLogP5.25
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.07
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-2-morpholin-4-ylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3569422
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4005853
N-(2,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 5002916
N-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4588545
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 4254373
N-(2-hydroxyphenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3678775
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3951363
N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4544119
N-(2-ethylphenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3543552
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 4211835
N-(4-tert-butylphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 3312350
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyrrolidin-1-ylphenyl)acetamide
CID 4537666

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide (CID 3559553) is N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide is Cc1ccc(-c2csc(SCC(=O)Nc3cccc(Cl)c3N3CCN(C)CC3)n2)cc1.
What is the InChIKey of N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The InChIKey is QOELUPPEYLSAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4OS2/c1-16-6-8-17(9-7-16)20-14-30-23(26-20)31-15-21(29)25-19-5-3-4-18(24)22(19)28-12-10-27(2)11-13-28/h3-9,14H,10-13,15H2,1-2H3,(H,25,29).
What are the key properties of N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide has a molecular weight of 473.07 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3559553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).