4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide

C24H31N5O2S — CID 42731014

IUPAC4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
SMILESCc1ccccc1-n1c(SCCCC(=O)NCCN2CCCCC2)nnc1-c1ccco1
InChIInChI=1S/C24H31N5O2S/c1-19-9-3-4-10-20(19)29-23(21-11-7-17-31-21)26-27-24(29)32-18-8-12-22(30)25-13-16-28-14-5-2-6-15-28/h3-4,7,9-11,17H,2,5-6,8,12-16,18H2,1H3,(H,25,30)
InChIKeyXHMAHCCPWGAJHV-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.31
Rot. Bonds10

About 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide

4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide (PubChem CID 42731014) has the molecular formula C24H31N5O2S and a molecular weight of 453.61 g/mol. Its IUPAC name is 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide.

Molecular Properties

Compound Name4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
PubChem CID42731014
Molecular FormulaC24H31N5O2S
Molecular Weight453.61 g/mol
Exact Mass453.22
IUPAC Name4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
SMILESCc1ccccc1-n1c(SCCCC(=O)NCCN2CCCCC2)nnc1-c1ccco1
InChIInChI=1S/C24H31N5O2S/c1-19-9-3-4-10-20(19)29-23(21-11-7-17-31-21)26-27-24(29)32-18-8-12-22(30)25-13-16-28-14-5-2-6-15-28/h3-4,7,9-11,17H,2,5-6,8,12-16,18H2,1H3,(H,25,30)
InChIKeyXHMAHCCPWGAJHV-UHFFFAOYSA-N
XLogP4.31
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylbutanamide
CID 42731011
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 5112238
4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
CID 3950732
1-[4-[4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42731679
4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)butanamide
CID 42734352
4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
CID 4211740
4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 42741909
2-ethyl-1-[4-[4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one
CID 3427452
2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 7207320
4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one
CID 5042640
N-tert-butyl-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42730981
N-butan-2-yl-2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23802398

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide?
The IUPAC name of 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide (CID 42731014) is 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide.
What is the SMILES notation for 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide?
The canonical SMILES for 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide is Cc1ccccc1-n1c(SCCCC(=O)NCCN2CCCCC2)nnc1-c1ccco1.
What is the InChIKey of 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide?
The InChIKey is XHMAHCCPWGAJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S/c1-19-9-3-4-10-20(19)29-23(21-11-7-17-31-21)26-27-24(29)32-18-8-12-22(30)25-13-16-28-14-5-2-6-15-28/h3-4,7,9-11,17H,2,5-6,8,12-16,18H2,1H3,(H,25,30).
What are the key properties of 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide?
4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide has a molecular weight of 453.61 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide is sourced from PubChem (CID 42731014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).