methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate

C28H30ClN3O4S — CID 98402504

IUPACmethyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(CO[C@@H](CN2CCN(C(=O)c3cccnc3SC)CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H30ClN3O4S/c1-35-28(34)22-7-5-20(6-8-22)19-36-25(21-9-11-23(29)12-10-21)18-31-14-16-32(17-15-31)27(33)24-4-3-13-30-26(24)37-2/h3-13,25H,14-19H2,1-2H3/t25-/m0/s1
InChIKeyYVILFXNJVIJGKD-VWLOTQADSA-N
MW540.09 g/mol
LogP4.96
Rot. Bonds9

About methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate

methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate (PubChem CID 98402504) has the molecular formula C28H30ClN3O4S and a molecular weight of 540.09 g/mol. Its IUPAC name is methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate
PubChem CID98402504
Molecular FormulaC28H30ClN3O4S
Molecular Weight540.09 g/mol
Exact Mass539.16
IUPAC Namemethyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(CO[C@@H](CN2CCN(C(=O)c3cccnc3SC)CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H30ClN3O4S/c1-35-28(34)22-7-5-20(6-8-22)19-36-25(21-9-11-23(29)12-10-21)18-31-14-16-32(17-15-31)27(33)24-4-3-13-30-26(24)37-2/h3-13,25H,14-19H2,1-2H3/t25-/m0/s1
InChIKeyYVILFXNJVIJGKD-VWLOTQADSA-N
XLogP4.96
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.09
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate (CID 98402504) is methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate is COC(=O)c1ccc(CO[C@@H](CN2CCN(C(=O)c3cccnc3SC)CC2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate?
The InChIKey is YVILFXNJVIJGKD-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30ClN3O4S/c1-35-28(34)22-7-5-20(6-8-22)19-36-25(21-9-11-23(29)12-10-21)18-31-14-16-32(17-15-31)27(33)24-4-3-13-30-26(24)37-2/h3-13,25H,14-19H2,1-2H3/t25-/m0/s1.
What are the key properties of methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate?
methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate has a molecular weight of 540.09 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate is sourced from PubChem (CID 98402504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).