1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C20H26N4OS — CID 40963449

IUPAC1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)N2C[C@@H](C)C[C@H](C)C2)nnc1-c1ccccc1
InChIInChI=1S/C20H26N4OS/c1-4-10-24-19(17-8-6-5-7-9-17)21-22-20(24)26-14-18(25)23-12-15(2)11-16(3)13-23/h4-9,15-16H,1,10-14H2,2-3H3/t15-,16-/m0/s1
InChIKeyRDFFTXVOAZTDIE-HOTGVXAUSA-N
MW370.52 g/mol
LogP3.73
Rot. Bonds6

About 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 40963449) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID40963449
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)N2C[C@@H](C)C[C@H](C)C2)nnc1-c1ccccc1
InChIInChI=1S/C20H26N4OS/c1-4-10-24-19(17-8-6-5-7-9-17)21-22-20(24)26-14-18(25)23-12-15(2)11-16(3)13-23/h4-9,15-16H,1,10-14H2,2-3H3/t15-,16-/m0/s1
InChIKeyRDFFTXVOAZTDIE-HOTGVXAUSA-N
XLogP3.73
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2404814
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8846812
2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7206459
1-(4-methylpiperidin-1-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 66485314
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 78494957
1-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 2602708
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2615994
2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 112842662
N-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3388663
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2528779
2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2043088
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 78763371

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 40963449) is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is C=CCn1c(SCC(=O)N2C[C@@H](C)C[C@H](C)C2)nnc1-c1ccccc1.
What is the InChIKey of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is RDFFTXVOAZTDIE-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-4-10-24-19(17-8-6-5-7-9-17)21-22-20(24)26-14-18(25)23-12-15(2)11-16(3)13-23/h4-9,15-16H,1,10-14H2,2-3H3/t15-,16-/m0/s1.
What are the key properties of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 370.52 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 40963449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).