2-[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

C20H28N4O2S — CID 654788

IUPAC2-[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCOCCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCCCC1
InChIInChI=1S/C20H28N4O2S/c1-26-14-8-13-24-18(15-17-9-4-2-5-10-17)21-22-20(24)27-16-19(25)23-11-6-3-7-12-23/h2,4-5,9-10H,3,6-8,11-16H2,1H3
InChIKeyNCDDBGLPOGKXHB-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.01
Rot. Bonds9

About 2-[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

2-[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 654788) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID654788
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name2-[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCOCCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCCCC1
InChIInChI=1S/C20H28N4O2S/c1-26-14-8-13-24-18(15-17-9-4-2-5-10-17)21-22-20(24)27-16-19(25)23-11-6-3-7-12-23/h2,4-5,9-10H,3,6-8,11-16H2,1H3
InChIKeyNCDDBGLPOGKXHB-UHFFFAOYSA-N
XLogP3.01
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 126221799
1-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112774508
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7471910
2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 3181027
1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41454216
2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 5309000
2-[[5-benzyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1154491
2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 1139951
1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
CID 7681794
1-(4-benzylpiperidin-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16500901
1-(azepan-1-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764585
2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 3212470

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 654788) is 2-[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is COCCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCCCC1.
What is the InChIKey of 2-[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is NCDDBGLPOGKXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-26-14-8-13-24-18(15-17-9-4-2-5-10-17)21-22-20(24)27-16-19(25)23-11-6-3-7-12-23/h2,4-5,9-10H,3,6-8,11-16H2,1H3.
What are the key properties of 2-[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 388.54 g/mol, XLogP of 3.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 654788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).