N-(1-benzylpiperidin-4-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H29N5O2S — CID 23971285

IUPACN-(1-benzylpiperidin-4-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc2-c2ccco2)cc1
InChIInChI=1S/C27H29N5O2S/c1-20-9-11-23(12-10-20)32-26(24-8-5-17-34-24)29-30-27(32)35-19-25(33)28-22-13-15-31(16-14-22)18-21-6-3-2-4-7-21/h2-12,17,22H,13-16,18-19H2,1H3,(H,28,33)
InChIKeyCNFUYCPWZZPHJL-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.71
Rot. Bonds8

About N-(1-benzylpiperidin-4-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1-benzylpiperidin-4-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 23971285) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID23971285
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc2-c2ccco2)cc1
InChIInChI=1S/C27H29N5O2S/c1-20-9-11-23(12-10-20)32-26(24-8-5-17-34-24)29-30-27(32)35-19-25(33)28-22-13-15-31(16-14-22)18-21-6-3-2-4-7-21/h2-12,17,22H,13-16,18-19H2,1H3,(H,28,33)
InChIKeyCNFUYCPWZZPHJL-UHFFFAOYSA-N
XLogP4.71
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-benzylpiperidin-4-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 167761111
N-cycloheptyl-2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23744070
N-(cyclohexylcarbamoyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4813014
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6601326
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2659252
N-(1-benzylpiperidin-4-yl)-5-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]pentanamide
CID 5023279
N-[(2R)-butan-2-yl]-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1197901
2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 23971314
N-(1-benzylpiperidin-4-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 39082571
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39600510
N-(1-benzylpiperidin-4-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8594554
N-(3-chloro-2-methylphenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3962622

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 23971285) is N-(1-benzylpiperidin-4-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc2-c2ccco2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CNFUYCPWZZPHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-20-9-11-23(12-10-20)32-26(24-8-5-17-34-24)29-30-27(32)35-19-25(33)28-22-13-15-31(16-14-22)18-21-6-3-2-4-7-21/h2-12,17,22H,13-16,18-19H2,1H3,(H,28,33).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1-benzylpiperidin-4-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 487.63 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 23971285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).