methyl 4-[[1-(3-methoxyphenyl)-2-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate

C26H30N4O5S — CID 46092397

IUPACmethyl 4-[[1-(3-methoxyphenyl)-2-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COC(CN2CCN(C(=O)c3snnc3C)CC2)c2cccc(OC)c2)cc1
InChIInChI=1S/C26H30N4O5S/c1-18-24(36-28-27-18)25(31)30-13-11-29(12-14-30)16-23(21-5-4-6-22(15-21)33-2)35-17-19-7-9-20(10-8-19)26(32)34-3/h4-10,15,23H,11-14,16-17H2,1-3H3
InChIKeyYCAVCCRWFMXGOS-UHFFFAOYSA-N
MW510.62 g/mol
LogP3.36
Rot. Bonds9

About methyl 4-[[1-(3-methoxyphenyl)-2-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate

methyl 4-[[1-(3-methoxyphenyl)-2-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate (PubChem CID 46092397) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is methyl 4-[[1-(3-methoxyphenyl)-2-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(3-methoxyphenyl)-2-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate
PubChem CID46092397
Molecular FormulaC26H30N4O5S
Molecular Weight510.62 g/mol
Exact Mass510.19
IUPAC Namemethyl 4-[[1-(3-methoxyphenyl)-2-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COC(CN2CCN(C(=O)c3snnc3C)CC2)c2cccc(OC)c2)cc1
InChIInChI=1S/C26H30N4O5S/c1-18-24(36-28-27-18)25(31)30-13-11-29(12-14-30)16-23(21-5-4-6-22(15-21)33-2)35-17-19-7-9-20(10-8-19)26(32)34-3/h4-10,15,23H,11-14,16-17H2,1-3H3
InChIKeyYCAVCCRWFMXGOS-UHFFFAOYSA-N
XLogP3.36
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[1-(3-methoxyphenyl)-2-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(1R)-2-[4-(4-methoxycarbonylbenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98400975
methyl 4-[[(1S)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 92772055
methyl 4-[[(1S)-2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98404847
methyl 4-[[(1R)-2-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98219294
methyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 92772161
methyl 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 46091196
(4-ethylphenyl)-[4-[(2S)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 92769426
methyl 4-[[2-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 46091192
methyl 4-[[1-(3-methoxyphenyl)-2-[4-[(2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate
CID 46091137
methyl 4-[[(1R)-1-(3-methoxyphenyl)-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate
CID 92771904
(2,6-difluorophenyl)-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 46092345
4-[[(1R)-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772172

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(3-methoxyphenyl)-2-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[1-(3-methoxyphenyl)-2-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate (CID 46092397) is methyl 4-[[1-(3-methoxyphenyl)-2-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(3-methoxyphenyl)-2-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-(3-methoxyphenyl)-2-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate is COC(=O)c1ccc(COC(CN2CCN(C(=O)c3snnc3C)CC2)c2cccc(OC)c2)cc1.
What is the InChIKey of methyl 4-[[1-(3-methoxyphenyl)-2-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate?
The InChIKey is YCAVCCRWFMXGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-18-24(36-28-27-18)25(31)30-13-11-29(12-14-30)16-23(21-5-4-6-22(15-21)33-2)35-17-19-7-9-20(10-8-19)26(32)34-3/h4-10,15,23H,11-14,16-17H2,1-3H3.
What are the key properties of methyl 4-[[1-(3-methoxyphenyl)-2-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate?
methyl 4-[[1-(3-methoxyphenyl)-2-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate has a molecular weight of 510.62 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(3-methoxyphenyl)-2-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate is sourced from PubChem (CID 46092397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).