2-(4-methylsulfanylphenyl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid

C18H23N3O2S2 — CID 72931720

IUPAC2-(4-methylsulfanylphenyl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid
SMILESCSc1ccc(C(C(=O)O)N2CCN(Cc3csc(C)n3)CC2)cc1
InChIInChI=1S/C18H23N3O2S2/c1-13-19-15(12-25-13)11-20-7-9-21(10-8-20)17(18(22)23)14-3-5-16(24-2)6-4-14/h3-6,12,17H,7-11H2,1-2H3,(H,22,23)
InChIKeyVGPUOIVPOOWNQI-UHFFFAOYSA-N
MW377.54 g/mol
LogP3.12
Rot. Bonds6

About 2-(4-methylsulfanylphenyl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid

2-(4-methylsulfanylphenyl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid (PubChem CID 72931720) has the molecular formula C18H23N3O2S2 and a molecular weight of 377.54 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid
PubChem CID72931720
Molecular FormulaC18H23N3O2S2
Molecular Weight377.54 g/mol
Exact Mass377.12
IUPAC Name2-(4-methylsulfanylphenyl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid
SMILESCSc1ccc(C(C(=O)O)N2CCN(Cc3csc(C)n3)CC2)cc1
InChIInChI=1S/C18H23N3O2S2/c1-13-19-15(12-25-13)11-20-7-9-21(10-8-20)17(18(22)23)14-3-5-16(24-2)6-4-14/h3-6,12,17H,7-11H2,1-2H3,(H,22,23)
InChIKeyVGPUOIVPOOWNQI-UHFFFAOYSA-N
XLogP3.12
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-(4-methylsulfanylphenyl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid (CID 72931720) is 2-(4-methylsulfanylphenyl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid is CSc1ccc(C(C(=O)O)N2CCN(Cc3csc(C)n3)CC2)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid?
The InChIKey is VGPUOIVPOOWNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S2/c1-13-19-15(12-25-13)11-20-7-9-21(10-8-20)17(18(22)23)14-3-5-16(24-2)6-4-14/h3-6,12,17H,7-11H2,1-2H3,(H,22,23).
What are the key properties of 2-(4-methylsulfanylphenyl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid?
2-(4-methylsulfanylphenyl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 377.54 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 72931720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).