2-methyl-5-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]-1,3,4-thiadiazole

C16H21N3OS — CID 118794125

IUPAC2-methyl-5-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]-1,3,4-thiadiazole
SMILESCc1ccc(OC2CCN(Cc3nnc(C)s3)CC2)cc1
InChIInChI=1S/C16H21N3OS/c1-12-3-5-14(6-4-12)20-15-7-9-19(10-8-15)11-16-18-17-13(2)21-16/h3-6,15H,7-11H2,1-2H3
InChIKeyRBQTVFGWRXAMKQ-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.20
Rot. Bonds4

About 2-methyl-5-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]-1,3,4-thiadiazole

2-methyl-5-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]-1,3,4-thiadiazole (PubChem CID 118794125) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-methyl-5-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]-1,3,4-thiadiazole
PubChem CID118794125
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-methyl-5-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]-1,3,4-thiadiazole
SMILESCc1ccc(OC2CCN(Cc3nnc(C)s3)CC2)cc1
InChIInChI=1S/C16H21N3OS/c1-12-3-5-14(6-4-12)20-15-7-9-19(10-8-15)11-16-18-17-13(2)21-16/h3-6,15H,7-11H2,1-2H3
InChIKeyRBQTVFGWRXAMKQ-UHFFFAOYSA-N
XLogP3.20
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-[(4-phenylmethoxypiperidin-1-yl)methyl]-1,3,4-thiadiazole
CID 118782893
4-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]pyridine
CID 90245740
5-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120898672
2-[[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 126952869
3-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-ol
CID 111423473
2-[(4-ethylazepan-1-yl)methyl]-5-methyl-1,3,4-thiadiazole
CID 131928480
N,N-dimethyl-2-[4-(4-methylphenoxy)piperidin-1-yl]acetamide
CID 167150972
N,6-dimethyl-N-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl]pyrimidin-4-amine
CID 126889416
2-methyl-5-[[(3R)-3-propoxypiperidin-1-yl]methyl]-1,3,4-thiadiazole
CID 125163722
(2S)-4,4,4-trifluoro-1-[4-(4-methylphenoxy)piperidin-1-yl]butan-2-ol
CID 124621263
4-(4-fluorophenoxy)-1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidine
CID 167746466
2-methyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole
CID 118766890

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]-1,3,4-thiadiazole (CID 118794125) is 2-methyl-5-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]-1,3,4-thiadiazole is Cc1ccc(OC2CCN(Cc3nnc(C)s3)CC2)cc1.
What is the InChIKey of 2-methyl-5-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]-1,3,4-thiadiazole?
The InChIKey is RBQTVFGWRXAMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-12-3-5-14(6-4-12)20-15-7-9-19(10-8-15)11-16-18-17-13(2)21-16/h3-6,15H,7-11H2,1-2H3.
What are the key properties of 2-methyl-5-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]-1,3,4-thiadiazole?
2-methyl-5-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]-1,3,4-thiadiazole has a molecular weight of 303.43 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 118794125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).