2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-5-ethyl-1,3,4-thiadiazole

C18H23N3O2S — CID 97140255

IUPAC2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-5-ethyl-1,3,4-thiadiazole
SMILESCCc1nnc(N2CCC[C@](C)(Cc3ccc4c(c3)OCO4)C2)s1
InChIInChI=1S/C18H23N3O2S/c1-3-16-19-20-17(24-16)21-8-4-7-18(2,11-21)10-13-5-6-14-15(9-13)23-12-22-14/h5-6,9H,3-4,7-8,10-12H2,1-2H3/t18-/m1/s1
InChIKeyRYWDFQDQHMFEAJ-GOSISDBHSA-N
MW345.47 g/mol
LogP3.68
Rot. Bonds4

About 2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-5-ethyl-1,3,4-thiadiazole

2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-5-ethyl-1,3,4-thiadiazole (PubChem CID 97140255) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-5-ethyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-5-ethyl-1,3,4-thiadiazole
PubChem CID97140255
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-5-ethyl-1,3,4-thiadiazole
SMILESCCc1nnc(N2CCC[C@](C)(Cc3ccc4c(c3)OCO4)C2)s1
InChIInChI=1S/C18H23N3O2S/c1-3-16-19-20-17(24-16)21-8-4-7-18(2,11-21)10-13-5-6-14-15(9-13)23-12-22-14/h5-6,9H,3-4,7-8,10-12H2,1-2H3/t18-/m1/s1
InChIKeyRYWDFQDQHMFEAJ-GOSISDBHSA-N
XLogP3.68
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-5-ethyl-1,3,4-thiadiazole with MolForge

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Related Compounds

1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 72879323
N-[[6-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridinyl]methyl]acetamide
CID 72933207
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 72853989
3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 72885223
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine
CID 97123443
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(tetrazol-1-yl)propyl]piperidine
CID 97129862
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylpyrazol-3-yl)sulfonyl-3-methylpiperidine
CID 97110453
3-[[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl]pyridin-2-amine
CID 97270188
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone
CID 72847909
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 72877054
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
CID 72855672
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-3-yl)methanone
CID 72849497

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-5-ethyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-5-ethyl-1,3,4-thiadiazole (CID 97140255) is 2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-5-ethyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-5-ethyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-5-ethyl-1,3,4-thiadiazole is CCc1nnc(N2CCC[C@](C)(Cc3ccc4c(c3)OCO4)C2)s1.
What is the InChIKey of 2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-5-ethyl-1,3,4-thiadiazole?
The InChIKey is RYWDFQDQHMFEAJ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-3-16-19-20-17(24-16)21-8-4-7-18(2,11-21)10-13-5-6-14-15(9-13)23-12-22-14/h5-6,9H,3-4,7-8,10-12H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-5-ethyl-1,3,4-thiadiazole?
2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-5-ethyl-1,3,4-thiadiazole has a molecular weight of 345.47 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-5-ethyl-1,3,4-thiadiazole is sourced from PubChem (CID 97140255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).