2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone

C27H28N4O3S — CID 55898802

IUPAC2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(CC2CCCN2C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1
InChIInChI=1S/C27H28N4O3S/c1-33-23-12-5-10-21(17-23)16-22-11-6-14-30(22)25(32)19-35-27-29-28-26(24-13-7-15-34-24)31(27)18-20-8-3-2-4-9-20/h2-5,7-10,12-13,15,17,22H,6,11,14,16,18-19H2,1H3
InChIKeyGAIIXIXWPXZHCF-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.92
Rot. Bonds9

About 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 55898802) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID55898802
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(CC2CCCN2C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1
InChIInChI=1S/C27H28N4O3S/c1-33-23-12-5-10-21(17-23)16-22-11-6-14-30(22)25(32)19-35-27-29-28-26(24-13-7-15-34-24)31(27)18-20-8-3-2-4-9-20/h2-5,7-10,12-13,15,17,22H,6,11,14,16,18-19H2,1H3
InChIKeyGAIIXIXWPXZHCF-UHFFFAOYSA-N
XLogP4.92
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2703785
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55803267
1-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide
CID 60514706
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78769631
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55338446
1-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55923406
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 35751438
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide
CID 55561497
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 2586119
propan-2-yl 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23913696
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 55890314
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,2-dimethylmorpholin-4-yl)ethanone
CID 55657427

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone (CID 55898802) is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone is COc1cccc(CC2CCCN2C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1.
What is the InChIKey of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is GAIIXIXWPXZHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-33-23-12-5-10-21(17-23)16-22-11-6-14-30(22)25(32)19-35-27-29-28-26(24-13-7-15-34-24)31(27)18-20-8-3-2-4-9-20/h2-5,7-10,12-13,15,17,22H,6,11,14,16,18-19H2,1H3.
What are the key properties of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone?
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 488.61 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 55898802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).