2-[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-1,3,4-thiadiazole

C25H31N3OS — CID 135322739

IUPAC2-[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-1,3,4-thiadiazole
SMILESCCOCC1(CCc2ccccc2)CCN(Cc2ccc(-c3nncs3)cc2)CC1
InChIInChI=1S/C25H31N3OS/c1-2-29-19-25(13-12-21-6-4-3-5-7-21)14-16-28(17-15-25)18-22-8-10-23(11-9-22)24-27-26-20-30-24/h3-11,20H,2,12-19H2,1H3
InChIKeyMEDGWYZTDWCYPY-UHFFFAOYSA-N
MW421.61 g/mol
LogP5.46
Rot. Bonds9

About 2-[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-1,3,4-thiadiazole

2-[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-1,3,4-thiadiazole (PubChem CID 135322739) has the molecular formula C25H31N3OS and a molecular weight of 421.61 g/mol. Its IUPAC name is 2-[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-1,3,4-thiadiazole
PubChem CID135322739
Molecular FormulaC25H31N3OS
Molecular Weight421.61 g/mol
Exact Mass421.22
IUPAC Name2-[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-1,3,4-thiadiazole
SMILESCCOCC1(CCc2ccccc2)CCN(Cc2ccc(-c3nncs3)cc2)CC1
InChIInChI=1S/C25H31N3OS/c1-2-29-19-25(13-12-21-6-4-3-5-7-21)14-16-28(17-15-25)18-22-8-10-23(11-9-22)24-27-26-20-30-24/h3-11,20H,2,12-19H2,1H3
InChIKeyMEDGWYZTDWCYPY-UHFFFAOYSA-N
XLogP5.46
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-1,3,4-thiadiazole with MolForge

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Related Compounds

2-[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 135322728
[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]urea
CID 135322566
2-chloro-4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenol
CID 162430253
4-(ethoxymethyl)-4-(2-phenylethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine
CID 140909132
1-[(1-benzylpyrazol-4-yl)methyl]-4-(ethoxymethyl)-4-(2-thiophen-2-ylethyl)piperidine
CID 135323114
N-[4-[[(3S)-3-(ethoxymethyl)-3-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 135322598
3-[[(3S)-3-(ethoxymethyl)-3-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]methyl]pyridine
CID 166506565
3-[[3-[2-(4-chlorophenyl)ethyl]-3-(ethoxymethyl)pyrrolidin-1-yl]methyl]pyridine
CID 135322793
2-chloro-4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175820909
N-[4-[[4-(ethoxymethyl)-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]phenyl]acetamide
CID 135323023
4-(ethoxymethyl)-1-[(1-ethylpyrazol-4-yl)methyl]-4-(2-thiophen-2-ylethyl)piperidine
CID 135323092
3-[[3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]pyridine
CID 135322514

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-1,3,4-thiadiazole (CID 135322739) is 2-[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-1,3,4-thiadiazole is CCOCC1(CCc2ccccc2)CCN(Cc2ccc(-c3nncs3)cc2)CC1.
What is the InChIKey of 2-[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-1,3,4-thiadiazole?
The InChIKey is MEDGWYZTDWCYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3OS/c1-2-29-19-25(13-12-21-6-4-3-5-7-21)14-16-28(17-15-25)18-22-8-10-23(11-9-22)24-27-26-20-30-24/h3-11,20H,2,12-19H2,1H3.
What are the key properties of 2-[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-1,3,4-thiadiazole?
2-[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-1,3,4-thiadiazole has a molecular weight of 421.61 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 135322739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).