1-[4-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C22H21Cl2N5O2S — CID 18521914

IUPAC1-[4-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
InChIInChI=1S/C22H21Cl2N5O2S/c1-13(30)28-9-11-29(12-10-28)15-7-5-14(6-8-15)26-22-27-21(25)20(32-22)19(31)18-16(23)3-2-4-17(18)24/h2-8H,9-12,25H2,1H3,(H,26,27)
InChIKeyALXRJFDRYSRTEM-UHFFFAOYSA-N
MW490.42 g/mol
LogP4.68
Rot. Bonds5

About 1-[4-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 18521914) has the molecular formula C22H21Cl2N5O2S and a molecular weight of 490.42 g/mol. Its IUPAC name is 1-[4-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID18521914
Molecular FormulaC22H21Cl2N5O2S
Molecular Weight490.42 g/mol
Exact Mass489.08
IUPAC Name1-[4-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
InChIInChI=1S/C22H21Cl2N5O2S/c1-13(30)28-9-11-29(12-10-28)15-7-5-14(6-8-15)26-22-27-21(25)20(32-22)19(31)18-16(23)3-2-4-17(18)24/h2-8H,9-12,25H2,1H3,(H,26,27)
InChIKeyALXRJFDRYSRTEM-UHFFFAOYSA-N
XLogP4.68
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 54.68
H-Bond Donors ≤ 52
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

1-[4-[4-[[4-amino-5-(2,5-dimethylthiophene-3-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 18521904
1-[4-[4-[[4-amino-5-(1,3-benzodioxole-5-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 10183365
[4-amino-2-(4-morpholin-4-ylanilino)-1,3-thiazol-5-yl]-(2-bromo-6-methylphenyl)methanone
CID 18521816
[4-amino-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
CID 54108717
[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-dichlorophenyl)methanone
CID 11691671
[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone
CID 11503889
[4-amino-2-[4-[(3Z,5Z)-4-methylocta-1,3,5-trien-2-yl]sulfanylanilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone
CID 142932207
[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 10226308
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-3-methoxyphenyl]methanone
CID 87889102
[4-amino-2-[4-(4-hydroxypiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-amino-4-pyrrolidin-1-ylphenyl)methanone;ethane
CID 142154082
[4-amino-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
CID 10275076
[4-amino-2-(4-morpholin-4-ylanilino)-1,3-thiazol-5-yl]-(1,5-dimethylimidazol-4-yl)methanone
CID 18521922

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 18521914) is 1-[4-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is ALXRJFDRYSRTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O2S/c1-13(30)28-9-11-29(12-10-28)15-7-5-14(6-8-15)26-22-27-21(25)20(32-22)19(31)18-16(23)3-2-4-17(18)24/h2-8H,9-12,25H2,1H3,(H,26,27).
What are the key properties of 1-[4-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 490.42 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 18521914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).