1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]ethanone

C19H32N4OS — CID 99846130

IUPAC1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]ethanone
SMILESC[C@@H]1C[C@H](CC(=O)N2CCC[C@@H](c3n[nH]c(=S)n3C)C2)CC(C)(C)C1
InChIInChI=1S/C19H32N4OS/c1-13-8-14(11-19(2,3)10-13)9-16(24)23-7-5-6-15(12-23)17-20-21-18(25)22(17)4/h13-15H,5-12H2,1-4H3,(H,21,25)/t13-,14-,15-/m1/s1
InChIKeyIXDMPSMIAGWLKX-RBSFLKMASA-N
MW364.56 g/mol
LogP4.04
Rot. Bonds3

About 1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]ethanone

1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]ethanone (PubChem CID 99846130) has the molecular formula C19H32N4OS and a molecular weight of 364.56 g/mol. Its IUPAC name is 1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]ethanone
PubChem CID99846130
Molecular FormulaC19H32N4OS
Molecular Weight364.56 g/mol
Exact Mass364.23
IUPAC Name1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]ethanone
SMILESC[C@@H]1C[C@H](CC(=O)N2CCC[C@@H](c3n[nH]c(=S)n3C)C2)CC(C)(C)C1
InChIInChI=1S/C19H32N4OS/c1-13-8-14(11-19(2,3)10-13)9-16(24)23-7-5-6-15(12-23)17-20-21-18(25)22(17)4/h13-15H,5-12H2,1-4H3,(H,21,25)/t13-,14-,15-/m1/s1
InChIKeyIXDMPSMIAGWLKX-RBSFLKMASA-N
XLogP4.04
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[3-(methylamino)piperidin-1-yl]-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride
CID 119493806
3,3-dicyclopropyl-1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 99804840
1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone
CID 119580838
1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride
CID 119580837
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride
CID 119639407
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 98754076
(4S)-1-cyclopropyl-4-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 95621167
[(3S)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 95908880
3-cycloheptyl-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389396
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride
CID 120817383
1-[4-(ethoxymethyl)piperidin-1-yl]-2-[(1R,5S)-3,3,5-trimethylcyclohexyl]ethanone
CID 97316657
N-methyl-N-[4-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166413867

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]ethanone?
The IUPAC name of 1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]ethanone (CID 99846130) is 1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]ethanone.
What is the SMILES notation for 1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]ethanone?
The canonical SMILES for 1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]ethanone is C[C@@H]1C[C@H](CC(=O)N2CCC[C@@H](c3n[nH]c(=S)n3C)C2)CC(C)(C)C1.
What is the InChIKey of 1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]ethanone?
The InChIKey is IXDMPSMIAGWLKX-RBSFLKMASA-N. The full InChI is InChI=1S/C19H32N4OS/c1-13-8-14(11-19(2,3)10-13)9-16(24)23-7-5-6-15(12-23)17-20-21-18(25)22(17)4/h13-15H,5-12H2,1-4H3,(H,21,25)/t13-,14-,15-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]ethanone?
1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]ethanone has a molecular weight of 364.56 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]ethanone is sourced from PubChem (CID 99846130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).