methyl (2S)-2-(2-chlorophenyl)-2-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]acetate

C17H20ClN3O2S — CID 51932574

IUPACmethyl (2S)-2-(2-chlorophenyl)-2-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCN(Cc2cscn2)CC1
InChIInChI=1S/C17H20ClN3O2S/c1-23-17(22)16(14-4-2-3-5-15(14)18)21-8-6-20(7-9-21)10-13-11-24-12-19-13/h2-5,11-12,16H,6-10H2,1H3/t16-/m0/s1
InChIKeyZDVSLCSCGNIGIF-INIZCTEOSA-N
MW365.89 g/mol
LogP2.83
Rot. Bonds5

About methyl (2S)-2-(2-chlorophenyl)-2-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]acetate

methyl (2S)-2-(2-chlorophenyl)-2-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]acetate (PubChem CID 51932574) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is methyl (2S)-2-(2-chlorophenyl)-2-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chlorophenyl)-2-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]acetate
PubChem CID51932574
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)-2-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCN(Cc2cscn2)CC1
InChIInChI=1S/C17H20ClN3O2S/c1-23-17(22)16(14-4-2-3-5-15(14)18)21-8-6-20(7-9-21)10-13-11-24-12-19-13/h2-5,11-12,16H,6-10H2,1H3/t16-/m0/s1
InChIKeyZDVSLCSCGNIGIF-INIZCTEOSA-N
XLogP2.83
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]acetate?
The IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]acetate (CID 51932574) is methyl (2S)-2-(2-chlorophenyl)-2-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl (2S)-2-(2-chlorophenyl)-2-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl (2S)-2-(2-chlorophenyl)-2-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]acetate is COC(=O)[C@H](c1ccccc1Cl)N1CCN(Cc2cscn2)CC1.
What is the InChIKey of methyl (2S)-2-(2-chlorophenyl)-2-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]acetate?
The InChIKey is ZDVSLCSCGNIGIF-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20ClN3O2S/c1-23-17(22)16(14-4-2-3-5-15(14)18)21-8-6-20(7-9-21)10-13-11-24-12-19-13/h2-5,11-12,16H,6-10H2,1H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-(2-chlorophenyl)-2-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]acetate?
methyl (2S)-2-(2-chlorophenyl)-2-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]acetate has a molecular weight of 365.89 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-chlorophenyl)-2-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]acetate is sourced from PubChem (CID 51932574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).