4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzoic acid

C21H22N4O2S — CID 58911122

IUPAC4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzoic acid
SMILESCN1CCN(c2ccc(-c3csc(Nc4ccc(C(=O)O)cc4)n3)cc2)CC1
InChIInChI=1S/C21H22N4O2S/c1-24-10-12-25(13-11-24)18-8-4-15(5-9-18)19-14-28-21(23-19)22-17-6-2-16(3-7-17)20(26)27/h2-9,14H,10-13H2,1H3,(H,22,23)(H,26,27)
InChIKeyXHDCGLRZLNENCD-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.00
Rot. Bonds5

About 4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzoic acid

4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 58911122) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID58911122
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzoic acid
SMILESCN1CCN(c2ccc(-c3csc(Nc4ccc(C(=O)O)cc4)n3)cc2)CC1
InChIInChI=1S/C21H22N4O2S/c1-24-10-12-25(13-11-24)18-8-4-15(5-9-18)19-14-28-21(23-19)22-17-6-2-16(3-7-17)20(26)27/h2-9,14H,10-13H2,1H3,(H,22,23)(H,26,27)
InChIKeyXHDCGLRZLNENCD-UHFFFAOYSA-N
XLogP4.00
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 10150294
N-(4-iodophenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-amine
CID 58910824
N-(3,4-dimethylphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-amine
CID 59626916
4-[4-(4-methylpiperazin-1-yl)phenyl]-N-naphthalen-2-yl-1,3-thiazol-2-amine
CID 58910720
4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 877536
ethyl 4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 58910528
4-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 23889662
N-(3-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-amine
CID 58910966
N-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine
CID 134126795
4-phenyl-N-(4-piperazin-1-ylphenyl)-1,3-thiazol-2-amine
CID 117097264
4-(4-chlorophenyl)-N-(4-morpholin-4-ylphenyl)-1,3-thiazol-2-amine
CID 118708824
N-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine
CID 59088612

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzoic acid (CID 58911122) is 4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzoic acid is CN1CCN(c2ccc(-c3csc(Nc4ccc(C(=O)O)cc4)n3)cc2)CC1.
What is the InChIKey of 4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is XHDCGLRZLNENCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-24-10-12-25(13-11-24)18-8-4-15(5-9-18)19-14-28-21(23-19)22-17-6-2-16(3-7-17)20(26)27/h2-9,14H,10-13H2,1H3,(H,22,23)(H,26,27).
What are the key properties of 4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzoic acid?
4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzoic acid has a molecular weight of 394.50 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 58911122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).