(3S,5R)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine

C16H24N4OS — CID 52562857

IUPAC(3S,5R)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine
SMILESCCSc1nnc(N2C[C@H](C)C[C@H](C)C2)n1Cc1ccco1
InChIInChI=1S/C16H24N4OS/c1-4-22-16-18-17-15(19-9-12(2)8-13(3)10-19)20(16)11-14-6-5-7-21-14/h5-7,12-13H,4,8-11H2,1-3H3/t12-,13+
InChIKeyGMYCOVSIUDMBBW-BETUJISGSA-N
MW320.46 g/mol
LogP3.51
Rot. Bonds5

About (3S,5R)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine

(3S,5R)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine (PubChem CID 52562857) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is (3S,5R)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine.

Molecular Properties

Compound Name(3S,5R)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine
PubChem CID52562857
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC Name(3S,5R)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine
SMILESCCSc1nnc(N2C[C@H](C)C[C@H](C)C2)n1Cc1ccco1
InChIInChI=1S/C16H24N4OS/c1-4-22-16-18-17-15(19-9-12(2)8-13(3)10-19)20(16)11-14-6-5-7-21-14/h5-7,12-13H,4,8-11H2,1-3H3/t12-,13+
InChIKeyGMYCOVSIUDMBBW-BETUJISGSA-N
XLogP3.51
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,5R)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine with MolForge

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Related Compounds

(3S,5S)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine
CID 52562858
N-benzyl-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46688455
3-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylpropanamide
CID 100753610
N-(2,6-dichlorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55485633
ethyl 1-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 55486461
1-[4-(furan-2-ylmethyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine
CID 55847422
3-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 60517527
2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 46518966
N-(2,5-difluorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 75657955
(2R)-2-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 98671369
(2S)-2-[[4-(furan-2-ylmethyl)-5-[(3S)-3-methylpiperidin-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42436460
(2R)-2-[[4-(furan-2-ylmethyl)-5-[(3R)-3-methylpiperidin-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 98484953

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine?
The IUPAC name of (3S,5R)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine (CID 52562857) is (3S,5R)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine.
What is the SMILES notation for (3S,5R)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine?
The canonical SMILES for (3S,5R)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine is CCSc1nnc(N2C[C@H](C)C[C@H](C)C2)n1Cc1ccco1.
What is the InChIKey of (3S,5R)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine?
The InChIKey is GMYCOVSIUDMBBW-BETUJISGSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-4-22-16-18-17-15(19-9-12(2)8-13(3)10-19)20(16)11-14-6-5-7-21-14/h5-7,12-13H,4,8-11H2,1-3H3/t12-,13+.
What are the key properties of (3S,5R)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine?
(3S,5R)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine has a molecular weight of 320.46 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine is sourced from PubChem (CID 52562857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).