3-(methoxymethyl)-5-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole

C17H24N4O2S — CID 129471048

IUPAC3-(methoxymethyl)-5-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESCOCc1nsc(N2CCN([C@@H](C)c3cccc(OC)c3)CC2)n1
InChIInChI=1S/C17H24N4O2S/c1-13(14-5-4-6-15(11-14)23-3)20-7-9-21(10-8-20)17-18-16(12-22-2)19-24-17/h4-6,11,13H,7-10,12H2,1-3H3/t13-/m0/s1
InChIKeyCDLGRBAWXSZJCA-ZDUSSCGKSA-N
MW348.47 g/mol
LogP2.58
Rot. Bonds6

About 3-(methoxymethyl)-5-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole

3-(methoxymethyl)-5-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 129471048) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 3-(methoxymethyl)-5-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(methoxymethyl)-5-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID129471048
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name3-(methoxymethyl)-5-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESCOCc1nsc(N2CCN([C@@H](C)c3cccc(OC)c3)CC2)n1
InChIInChI=1S/C17H24N4O2S/c1-13(14-5-4-6-15(11-14)23-3)20-7-9-21(10-8-20)17-18-16(12-22-2)19-24-17/h4-6,11,13H,7-10,12H2,1-3H3/t13-/m0/s1
InChIKeyCDLGRBAWXSZJCA-ZDUSSCGKSA-N
XLogP2.58
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(methoxymethyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 133352235
3-(methoxymethyl)-5-[4-(3-methylphenyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 171335535
3-(2-methoxyethyl)-5-[4-(1-thiophen-3-ylethyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 133473932
5-[1-[4-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 133335313
5-[4-(2-chlorophenyl)piperazin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole
CID 133352086
1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704346
5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole
CID 133352350
2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitropyrimidine
CID 97306567
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 5037446
(2R)-2-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119877596
3-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119877620
N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-2,2-diphenylacetamide
CID 5141129

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-5-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-(methoxymethyl)-5-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole (CID 129471048) is 3-(methoxymethyl)-5-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-(methoxymethyl)-5-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-(methoxymethyl)-5-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole is COCc1nsc(N2CCN([C@@H](C)c3cccc(OC)c3)CC2)n1.
What is the InChIKey of 3-(methoxymethyl)-5-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is CDLGRBAWXSZJCA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-13(14-5-4-6-15(11-14)23-3)20-7-9-21(10-8-20)17-18-16(12-22-2)19-24-17/h4-6,11,13H,7-10,12H2,1-3H3/t13-/m0/s1.
What are the key properties of 3-(methoxymethyl)-5-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
3-(methoxymethyl)-5-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 348.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-5-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 129471048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).