2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(2-phenylethyl)piperidin-1-yl]ethanone

C18H23N3OS2 — CID 45216750

IUPAC2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(2-phenylethyl)piperidin-1-yl]ethanone
SMILESCc1nnc(SCC(=O)N2CCCC(CCc3ccccc3)C2)s1
InChIInChI=1S/C18H23N3OS2/c1-14-19-20-18(24-14)23-13-17(22)21-11-5-8-16(12-21)10-9-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3
InChIKeyOBTPVDZXHRHWHN-UHFFFAOYSA-N
MW361.54 g/mol
LogP3.81
Rot. Bonds6

About 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(2-phenylethyl)piperidin-1-yl]ethanone

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(2-phenylethyl)piperidin-1-yl]ethanone (PubChem CID 45216750) has the molecular formula C18H23N3OS2 and a molecular weight of 361.54 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(2-phenylethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(2-phenylethyl)piperidin-1-yl]ethanone
PubChem CID45216750
Molecular FormulaC18H23N3OS2
Molecular Weight361.54 g/mol
Exact Mass361.13
IUPAC Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(2-phenylethyl)piperidin-1-yl]ethanone
SMILESCc1nnc(SCC(=O)N2CCCC(CCc3ccccc3)C2)s1
InChIInChI=1S/C18H23N3OS2/c1-14-19-20-18(24-14)23-13-17(22)21-11-5-8-16(12-21)10-9-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3
InChIKeyOBTPVDZXHRHWHN-UHFFFAOYSA-N
XLogP3.81
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.54
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylthiadiazol-5-yl)-[(3R)-3-(2-phenylethyl)piperidin-1-yl]methanone
CID 25380199
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
CID 91778297
2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]ethanone
CID 95463526
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 133122695
(4-methyl-1,3-thiazol-5-yl)-[(3R)-3-(2-phenylethyl)piperidin-1-yl]methanone
CID 42245013
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 40625942
methyl 5-oxo-5-[(3R)-3-(2-phenylethyl)piperidin-1-yl]pentanoate
CID 42459961
methyl 5-oxo-5-[(3S)-3-(2-phenylethyl)piperidin-1-yl]pentanoate
CID 42459965
2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62356079
1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 45168246
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
CID 43422150
(1-aminocyclobutyl)-[(3R)-3-(2-phenylethyl)piperidin-1-yl]methanone
CID 95556760

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(2-phenylethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(2-phenylethyl)piperidin-1-yl]ethanone (CID 45216750) is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(2-phenylethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(2-phenylethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(2-phenylethyl)piperidin-1-yl]ethanone is Cc1nnc(SCC(=O)N2CCCC(CCc3ccccc3)C2)s1.
What is the InChIKey of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(2-phenylethyl)piperidin-1-yl]ethanone?
The InChIKey is OBTPVDZXHRHWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS2/c1-14-19-20-18(24-14)23-13-17(22)21-11-5-8-16(12-21)10-9-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3.
What are the key properties of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(2-phenylethyl)piperidin-1-yl]ethanone?
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(2-phenylethyl)piperidin-1-yl]ethanone has a molecular weight of 361.54 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(2-phenylethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 45216750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).