1-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide

C22H25N5O3S — CID 60514706

IUPAC1-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide
SMILESCC1CCC(C(N)=O)CN1C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1
InChIInChI=1S/C22H25N5O3S/c1-15-9-10-17(20(23)29)13-26(15)19(28)14-31-22-25-24-21(18-8-5-11-30-18)27(22)12-16-6-3-2-4-7-16/h2-8,11,15,17H,9-10,12-14H2,1H3,(H2,23,29)
InChIKeyYFZPTURIGRVDTP-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.79
Rot. Bonds7

About 1-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide

1-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide (PubChem CID 60514706) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide
PubChem CID60514706
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name1-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide
SMILESCC1CCC(C(N)=O)CN1C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1
InChIInChI=1S/C22H25N5O3S/c1-15-9-10-17(20(23)29)13-26(15)19(28)14-31-22-25-24-21(18-8-5-11-30-18)27(22)12-16-6-3-2-4-7-16/h2-8,11,15,17H,9-10,12-14H2,1H3,(H2,23,29)
InChIKeyYFZPTURIGRVDTP-UHFFFAOYSA-N
XLogP2.79
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide 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
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
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 2586119
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
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-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 55898802
propan-2-yl 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23913696
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,2-dimethylmorpholin-4-yl)ethanone
CID 55657427
1-[2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 60608086
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 2106175
2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 1155167

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide?
The IUPAC name of 1-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide (CID 60514706) is 1-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide is CC1CCC(C(N)=O)CN1C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1.
What is the InChIKey of 1-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide?
The InChIKey is YFZPTURIGRVDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-15-9-10-17(20(23)29)13-26(15)19(28)14-31-22-25-24-21(18-8-5-11-30-18)27(22)12-16-6-3-2-4-7-16/h2-8,11,15,17H,9-10,12-14H2,1H3,(H2,23,29).
What are the key properties of 1-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide?
1-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 60514706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).