3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]benzoic acid

C16H19N3O4S2 — CID 136550112

IUPAC3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]benzoic acid
SMILESCS(=O)(=O)N1CCN(Cc2csc(-c3cccc(C(=O)O)c3)n2)CC1
InChIInChI=1S/C16H19N3O4S2/c1-25(22,23)19-7-5-18(6-8-19)10-14-11-24-15(17-14)12-3-2-4-13(9-12)16(20)21/h2-4,9,11H,5-8,10H2,1H3,(H,20,21)
InChIKeyIDBSTVUDYIEOTD-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.59
Rot. Bonds5

About 3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]benzoic acid

3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 136550112) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID136550112
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Name3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]benzoic acid
SMILESCS(=O)(=O)N1CCN(Cc2csc(-c3cccc(C(=O)O)c3)n2)CC1
InChIInChI=1S/C16H19N3O4S2/c1-25(22,23)19-7-5-18(6-8-19)10-14-11-24-15(17-14)12-3-2-4-13(9-12)16(20)21/h2-4,9,11H,5-8,10H2,1H3,(H,20,21)
InChIKeyIDBSTVUDYIEOTD-UHFFFAOYSA-N
XLogP1.59
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 39721537
3-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1,3-thiazol-2-yl]benzoic acid
CID 138003576
methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate
CID 30410977
2-(4-ethoxy-3-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 31872902
3-[4-[(2-methyl-1-oxa-4-azaspiro[5.5]undecan-4-yl)methyl]-1,3-thiazol-2-yl]benzoic acid
CID 136551451
2,2-dimethyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 37274617
2-methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 90485341
[3-(dimethylamino)phenyl]-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 30086319
4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-(3-methylphenyl)-1,3-thiazole
CID 22197125
4-[[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 31111224
[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 71780646
[1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-yl]-phenylmethanone
CID 51326235

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]benzoic acid (CID 136550112) is 3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]benzoic acid is CS(=O)(=O)N1CCN(Cc2csc(-c3cccc(C(=O)O)c3)n2)CC1.
What is the InChIKey of 3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is IDBSTVUDYIEOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c1-25(22,23)19-7-5-18(6-8-19)10-14-11-24-15(17-14)12-3-2-4-13(9-12)16(20)21/h2-4,9,11H,5-8,10H2,1H3,(H,20,21).
What are the key properties of 3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]benzoic acid?
3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 381.48 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 136550112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).