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

C16H21N3OS — CID 118771820

IUPAC2-[[2-(3-methoxyphenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
SMILESCOc1cccc(C2CCCCN2Cc2nnc(C)s2)c1
InChIInChI=1S/C16H21N3OS/c1-12-17-18-16(21-12)11-19-9-4-3-8-15(19)13-6-5-7-14(10-13)20-2/h5-7,10,15H,3-4,8-9,11H2,1-2H3
InChIKeyAFYXRSVXKSLGMI-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.58
Rot. Bonds4

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

2-[[2-(3-methoxyphenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 118771820) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[[2-(3-methoxyphenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[2-(3-methoxyphenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
PubChem CID118771820
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-[[2-(3-methoxyphenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
SMILESCOc1cccc(C2CCCCN2Cc2nnc(C)s2)c1
InChIInChI=1S/C16H21N3OS/c1-12-17-18-16(21-12)11-19-9-4-3-8-15(19)13-6-5-7-14(10-13)20-2/h5-7,10,15H,3-4,8-9,11H2,1-2H3
InChIKeyAFYXRSVXKSLGMI-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3-fluorophenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 56901808
2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 124721396
(2S)-1-ethyl-2-(3-methoxyphenyl)pyrrolidine
CID 95154091
4-ethyl-3-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2,4-triazole
CID 97211558
1-(cyclopropylmethyl)-2-(3-methoxyphenyl)pyrrolidine
CID 23361278
4-[[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 41415182
3-[(2S)-2-(3-methoxyphenyl)piperidin-1-yl]propanoic acid
CID 95716440
2-(furan-2-yl)-5-[[(2S)-2-(3-methoxyphenyl)piperidin-1-yl]methyl]pyrimidine
CID 95869290
2-methyl-5-[[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1,3,4-thiadiazole
CID 125136328
3-cyclopropyl-5-[[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1H-pyrazole
CID 28634815
2-(2,4-dimethoxyphenyl)-4-[[(2S)-2-(3-methoxyphenyl)piperidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 42288009
4-[5-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]morpholine
CID 92626570

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methoxyphenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[[2-(3-methoxyphenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole (CID 118771820) is 2-[[2-(3-methoxyphenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[2-(3-methoxyphenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[[2-(3-methoxyphenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole is COc1cccc(C2CCCCN2Cc2nnc(C)s2)c1.
What is the InChIKey of 2-[[2-(3-methoxyphenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is AFYXRSVXKSLGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-12-17-18-16(21-12)11-19-9-4-3-8-15(19)13-6-5-7-14(10-13)20-2/h5-7,10,15H,3-4,8-9,11H2,1-2H3.
What are the key properties of 2-[[2-(3-methoxyphenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
2-[[2-(3-methoxyphenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 303.43 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methoxyphenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 118771820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).