2-[(1R)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethyl]-5-methyl-1,3,4-thiadiazole

C18H25N3OS — CID 124734393

IUPAC2-[(1R)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc([C@@H](C)N2CCC(Oc3ccc(C)c(C)c3)CC2)s1
InChIInChI=1S/C18H25N3OS/c1-12-5-6-17(11-13(12)2)22-16-7-9-21(10-8-16)14(3)18-20-19-15(4)23-18/h5-6,11,14,16H,7-10H2,1-4H3/t14-/m1/s1
InChIKeyMCVKBSHGJBSYKP-CQSZACIVSA-N
MW331.49 g/mol
LogP4.07
Rot. Bonds4

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

2-[(1R)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 124734393) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 2-[(1R)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(1R)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethyl]-5-methyl-1,3,4-thiadiazole
PubChem CID124734393
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name2-[(1R)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc([C@@H](C)N2CCC(Oc3ccc(C)c(C)c3)CC2)s1
InChIInChI=1S/C18H25N3OS/c1-12-5-6-17(11-13(12)2)22-16-7-9-21(10-8-16)14(3)18-20-19-15(4)23-18/h5-6,11,14,16H,7-10H2,1-4H3/t14-/m1/s1
InChIKeyMCVKBSHGJBSYKP-CQSZACIVSA-N
XLogP4.07
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 78895879
2-[1-[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]ethyl]-5-methyl-1,3,4-thiadiazole
CID 138032901
(2S)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-ethoxypropan-1-one
CID 124507229
[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 55803881
2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-1,3-benzoxazole
CID 71891792
[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(thiadiazol-5-yl)methanone
CID 56817214
(3R,5S)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-methyloxolan-2-one
CID 95279843
2-methyl-5-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]-1,3,4-thiadiazole
CID 118794125
(5S)-5-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]pyrrolidin-2-one
CID 129368292
7-(1-propan-2-ylpiperidin-4-yl)oxy-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 10266140
[4-chloro-6-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-methylpyrimidin-2-yl]methanol
CID 142380150
4-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 86808264

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(1R)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethyl]-5-methyl-1,3,4-thiadiazole (CID 124734393) is 2-[(1R)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(1R)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(1R)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethyl]-5-methyl-1,3,4-thiadiazole is Cc1nnc([C@@H](C)N2CCC(Oc3ccc(C)c(C)c3)CC2)s1.
What is the InChIKey of 2-[(1R)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is MCVKBSHGJBSYKP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-12-5-6-17(11-13(12)2)22-16-7-9-21(10-8-16)14(3)18-20-19-15(4)23-18/h5-6,11,14,16H,7-10H2,1-4H3/t14-/m1/s1.
What are the key properties of 2-[(1R)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethyl]-5-methyl-1,3,4-thiadiazole?
2-[(1R)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 331.49 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 124734393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).