2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]acetamide

C26H29N5O2S — CID 55338497

IUPAC2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]acetamide
SMILESCCN(CCNC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1cccc(C)c1
InChIInChI=1S/C26H29N5O2S/c1-3-30(22-12-7-9-20(2)17-22)15-14-27-24(32)19-34-26-29-28-25(23-13-8-16-33-23)31(26)18-21-10-5-4-6-11-21/h4-13,16-17H,3,14-15,18-19H2,1-2H3,(H,27,32)
InChIKeyWTSIYOXLWUILAP-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.63
Rot. Bonds11

About 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]acetamide

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]acetamide (PubChem CID 55338497) 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-[2-(N-ethyl-3-methylanilino)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]acetamide
PubChem CID55338497
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-[2-(N-ethyl-3-methylanilino)ethyl]acetamide
SMILESCCN(CCNC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1cccc(C)c1
InChIInChI=1S/C26H29N5O2S/c1-3-30(22-12-7-9-20(2)17-22)15-14-27-24(32)19-34-26-29-28-25(23-13-8-16-33-23)31(26)18-21-10-5-4-6-11-21/h4-13,16-17H,3,14-15,18-19H2,1-2H3,(H,27,32)
InChIKeyWTSIYOXLWUILAP-UHFFFAOYSA-N
XLogP4.63
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 ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[4-(dimethylamino)phenyl]propyl]acetamide
CID 55619386
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
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
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 2106175
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-[3-[cyclohexyl(methyl)amino]propyl]acetamide
CID 55573476
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-(3-methylsulfanylphenyl)acetamide
CID 2685115
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2703811
4-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 4856676
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
CID 9483010

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]acetamide?
The IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]acetamide (CID 55338497) is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]acetamide is CCN(CCNC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1cccc(C)c1.
What is the InChIKey of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]acetamide?
The InChIKey is WTSIYOXLWUILAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-3-30(22-12-7-9-20(2)17-22)15-14-27-24(32)19-34-26-29-28-25(23-13-8-16-33-23)31(26)18-21-10-5-4-6-11-21/h4-13,16-17H,3,14-15,18-19H2,1-2H3,(H,27,32).
What are the key properties of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]acetamide?
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]acetamide has a molecular weight of 475.62 g/mol, XLogP of 4.63, 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-[2-(N-ethyl-3-methylanilino)ethyl]acetamide is sourced from PubChem (CID 55338497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).