2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[4-(dimethylamino)phenyl]propyl]acetamide

C26H29N5O2S — CID 55619386

IUPAC2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[4-(dimethylamino)phenyl]propyl]acetamide
SMILESCN(C)c1ccc(CCCNC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1
InChIInChI=1S/C26H29N5O2S/c1-30(2)22-14-12-20(13-15-22)10-6-16-27-24(32)19-34-26-29-28-25(23-11-7-17-33-23)31(26)18-21-8-4-3-5-9-21/h3-5,7-9,11-15,17H,6,10,16,18-19H2,1-2H3,(H,27,32)
InChIKeyLGOPUIIWIVNGRO-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.49
Rot. Bonds11

About 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[4-(dimethylamino)phenyl]propyl]acetamide

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[4-(dimethylamino)phenyl]propyl]acetamide (PubChem CID 55619386) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[4-(dimethylamino)phenyl]propyl]acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[4-(dimethylamino)phenyl]propyl]acetamide
PubChem CID55619386
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[4-(dimethylamino)phenyl]propyl]acetamide
SMILESCN(C)c1ccc(CCCNC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1
InChIInChI=1S/C26H29N5O2S/c1-30(2)22-14-12-20(13-15-22)10-6-16-27-24(32)19-34-26-29-28-25(23-11-7-17-33-23)31(26)18-21-8-4-3-5-9-21/h3-5,7-9,11-15,17H,6,10,16,18-19H2,1-2H3,(H,27,32)
InChIKeyLGOPUIIWIVNGRO-UHFFFAOYSA-N
XLogP4.49
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[4-(dimethylamino)phenyl]propyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[cyclohexyl(methyl)amino]propyl]acetamide
CID 55573476
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 653463
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2586100
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2586097
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]acetamide
CID 55338497
2-[[5-(furan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 653311
4-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 4856676
N-[2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 33325875
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2703811
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 2703782
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 112805247
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentylacetamide
CID 27929330

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[4-(dimethylamino)phenyl]propyl]acetamide?
The IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[4-(dimethylamino)phenyl]propyl]acetamide (CID 55619386) is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[4-(dimethylamino)phenyl]propyl]acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[4-(dimethylamino)phenyl]propyl]acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[4-(dimethylamino)phenyl]propyl]acetamide is CN(C)c1ccc(CCCNC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1.
What is the InChIKey of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[4-(dimethylamino)phenyl]propyl]acetamide?
The InChIKey is LGOPUIIWIVNGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-30(2)22-14-12-20(13-15-22)10-6-16-27-24(32)19-34-26-29-28-25(23-11-7-17-33-23)31(26)18-21-8-4-3-5-9-21/h3-5,7-9,11-15,17H,6,10,16,18-19H2,1-2H3,(H,27,32).
What are the key properties of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[4-(dimethylamino)phenyl]propyl]acetamide?
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[4-(dimethylamino)phenyl]propyl]acetamide has a molecular weight of 475.62 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 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]-N-[3-[4-(dimethylamino)phenyl]propyl]acetamide is sourced from PubChem (CID 55619386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).