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

C26H35N5O2S — CID 112842662

IUPAC2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESC=CCn1c(SCC(=O)N2CCC(C(=O)N3CCCC(C)C3)CC2)nnc1-c1cccc(C)c1
InChIInChI=1S/C26H35N5O2S/c1-4-12-31-24(22-9-5-7-19(2)16-22)27-28-26(31)34-18-23(32)29-14-10-21(11-15-29)25(33)30-13-6-8-20(3)17-30/h4-5,7,9,16,20-21H,1,6,8,10-15,17-18H2,2-3H3
InChIKeyLHEVZVZUMUSHGD-UHFFFAOYSA-N
MW481.67 g/mol
LogP4.03
Rot. Bonds7

About 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

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 (PubChem CID 112842662) has the molecular formula C26H35N5O2S and a molecular weight of 481.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
PubChem CID112842662
Molecular FormulaC26H35N5O2S
Molecular Weight481.67 g/mol
Exact Mass481.25
IUPAC Name2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESC=CCn1c(SCC(=O)N2CCC(C(=O)N3CCCC(C)C3)CC2)nnc1-c1cccc(C)c1
InChIInChI=1S/C26H35N5O2S/c1-4-12-31-24(22-9-5-7-19(2)16-22)27-28-26(31)34-18-23(32)29-14-10-21(11-15-29)25(33)30-13-6-8-20(3)17-30/h4-5,7,9,16,20-21H,1,6,8,10-15,17-18H2,2-3H3
InChIKeyLHEVZVZUMUSHGD-UHFFFAOYSA-N
XLogP4.03
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.67
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55673481
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
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-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 112782208
N-cyclopropyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2519409
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78900289
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
N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782120
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 51293331
1-(3-methylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3214607
1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 112762855

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(SCC(=O)N2CCC(C(=O)N3CCCC(C)C3)CC2)nnc1-c1cccc(C)c1.
What is the InChIKey of 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?
The InChIKey is LHEVZVZUMUSHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2S/c1-4-12-31-24(22-9-5-7-19(2)16-22)27-28-26(31)34-18-23(32)29-14-10-21(11-15-29)25(33)30-13-6-8-20(3)17-30/h4-5,7,9,16,20-21H,1,6,8,10-15,17-18H2,2-3H3.
What are the key properties of 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?
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 has a molecular weight of 481.67 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 112842662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).