2-[4-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone

C28H33FN6O2S — CID 46079059

IUPAC2-[4-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1ccc(CN2CCN(C(=O)CN3CCN(C(=O)c4csc(Nc5ccc(F)cc5)n4)CC3)CC2)cc1
InChIInChI=1S/C28H33FN6O2S/c1-21-2-4-22(5-3-21)18-32-10-14-34(15-11-32)26(36)19-33-12-16-35(17-13-33)27(37)25-20-38-28(31-25)30-24-8-6-23(29)7-9-24/h2-9,20H,10-19H2,1H3,(H,30,31)
InChIKeyYWZDSYCJZDAILJ-UHFFFAOYSA-N
MW536.68 g/mol
LogP3.44
Rot. Bonds7

About 2-[4-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone

2-[4-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 46079059) has the molecular formula C28H33FN6O2S and a molecular weight of 536.68 g/mol. Its IUPAC name is 2-[4-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID46079059
Molecular FormulaC28H33FN6O2S
Molecular Weight536.68 g/mol
Exact Mass536.24
IUPAC Name2-[4-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1ccc(CN2CCN(C(=O)CN3CCN(C(=O)c4csc(Nc5ccc(F)cc5)n4)CC3)CC2)cc1
InChIInChI=1S/C28H33FN6O2S/c1-21-2-4-22(5-3-21)18-32-10-14-34(15-11-32)26(36)19-33-12-16-35(17-13-33)27(37)25-20-38-28(31-25)30-24-8-6-23(29)7-9-24/h2-9,20H,10-19H2,1H3,(H,30,31)
InChIKeyYWZDSYCJZDAILJ-UHFFFAOYSA-N
XLogP3.44
TPSA72.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(2-anilino-1,3-thiazole-4-carbonyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 42876762
1-(4-acetylpiperazin-1-yl)-2-[4-[2-(4-methoxyanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42876899
2-[4-(2-anilino-1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 42876759
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42876950
2-[4-[2-(4-methoxyanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 46079079
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42875371
[1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 648500
ethyl 1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate
CID 3974706
(4-ethylpiperazin-1-yl)-[2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 1032422
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119838905
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 19527668
2-[4-(2-acetamido-1,3-thiazole-4-carbonyl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 39006102

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone (CID 46079059) is 2-[4-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone is Cc1ccc(CN2CCN(C(=O)CN3CCN(C(=O)c4csc(Nc5ccc(F)cc5)n4)CC3)CC2)cc1.
What is the InChIKey of 2-[4-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is YWZDSYCJZDAILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O2S/c1-21-2-4-22(5-3-21)18-32-10-14-34(15-11-32)26(36)19-33-12-16-35(17-13-33)27(37)25-20-38-28(31-25)30-24-8-6-23(29)7-9-24/h2-9,20H,10-19H2,1H3,(H,30,31).
What are the key properties of 2-[4-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone?
2-[4-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 536.68 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46079059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).