2-[(2R,5S)-4-[2-(4-methoxyphenyl)sulfanylphenyl]-2,5-dimethylpiperazin-1-yl]acetic acid

C21H26N2O3S — CID 10172780

IUPAC2-[(2R,5S)-4-[2-(4-methoxyphenyl)sulfanylphenyl]-2,5-dimethylpiperazin-1-yl]acetic acid
SMILESCOc1ccc(Sc2ccccc2N2C[C@@H](C)N(CC(=O)O)C[C@@H]2C)cc1
InChIInChI=1S/C21H26N2O3S/c1-15-13-23(16(2)12-22(15)14-21(24)25)19-6-4-5-7-20(19)27-18-10-8-17(26-3)9-11-18/h4-11,15-16H,12-14H2,1-3H3,(H,24,25)/t15-,16+/m1/s1
InChIKeyBDOUEVZZKRWFQZ-CVEARBPZSA-N
MW386.52 g/mol
LogP3.83
Rot. Bonds6

About 2-[(2R,5S)-4-[2-(4-methoxyphenyl)sulfanylphenyl]-2,5-dimethylpiperazin-1-yl]acetic acid

2-[(2R,5S)-4-[2-(4-methoxyphenyl)sulfanylphenyl]-2,5-dimethylpiperazin-1-yl]acetic acid (PubChem CID 10172780) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-[(2R,5S)-4-[2-(4-methoxyphenyl)sulfanylphenyl]-2,5-dimethylpiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5S)-4-[2-(4-methoxyphenyl)sulfanylphenyl]-2,5-dimethylpiperazin-1-yl]acetic acid
PubChem CID10172780
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name2-[(2R,5S)-4-[2-(4-methoxyphenyl)sulfanylphenyl]-2,5-dimethylpiperazin-1-yl]acetic acid
SMILESCOc1ccc(Sc2ccccc2N2C[C@@H](C)N(CC(=O)O)C[C@@H]2C)cc1
InChIInChI=1S/C21H26N2O3S/c1-15-13-23(16(2)12-22(15)14-21(24)25)19-6-4-5-7-20(19)27-18-10-8-17(26-3)9-11-18/h4-11,15-16H,12-14H2,1-3H3,(H,24,25)/t15-,16+/m1/s1
InChIKeyBDOUEVZZKRWFQZ-CVEARBPZSA-N
XLogP3.83
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-4-[2-(4-methoxyphenyl)sulfanylphenyl]-2,5-dimethylpiperazin-1-yl]acetic acid?
The IUPAC name of 2-[(2R,5S)-4-[2-(4-methoxyphenyl)sulfanylphenyl]-2,5-dimethylpiperazin-1-yl]acetic acid (CID 10172780) is 2-[(2R,5S)-4-[2-(4-methoxyphenyl)sulfanylphenyl]-2,5-dimethylpiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5S)-4-[2-(4-methoxyphenyl)sulfanylphenyl]-2,5-dimethylpiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(2R,5S)-4-[2-(4-methoxyphenyl)sulfanylphenyl]-2,5-dimethylpiperazin-1-yl]acetic acid is COc1ccc(Sc2ccccc2N2C[C@@H](C)N(CC(=O)O)C[C@@H]2C)cc1.
What is the InChIKey of 2-[(2R,5S)-4-[2-(4-methoxyphenyl)sulfanylphenyl]-2,5-dimethylpiperazin-1-yl]acetic acid?
The InChIKey is BDOUEVZZKRWFQZ-CVEARBPZSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15-13-23(16(2)12-22(15)14-21(24)25)19-6-4-5-7-20(19)27-18-10-8-17(26-3)9-11-18/h4-11,15-16H,12-14H2,1-3H3,(H,24,25)/t15-,16+/m1/s1.
What are the key properties of 2-[(2R,5S)-4-[2-(4-methoxyphenyl)sulfanylphenyl]-2,5-dimethylpiperazin-1-yl]acetic acid?
2-[(2R,5S)-4-[2-(4-methoxyphenyl)sulfanylphenyl]-2,5-dimethylpiperazin-1-yl]acetic acid has a molecular weight of 386.52 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-4-[2-(4-methoxyphenyl)sulfanylphenyl]-2,5-dimethylpiperazin-1-yl]acetic acid is sourced from PubChem (CID 10172780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).