N-[2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide

C25H24FN5O3S — CID 33325875

IUPACN-[2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1F
InChIInChI=1S/C25H24FN5O3S/c1-17-9-10-19(14-20(17)26)24(33)28-12-11-27-22(32)16-35-25-30-29-23(21-8-5-13-34-21)31(25)15-18-6-3-2-4-7-18/h2-10,13-14H,11-12,15-16H2,1H3,(H,27,32)(H,28,33)
InChIKeyUKTJQZDBYZDKNC-UHFFFAOYSA-N
MW493.56 g/mol
LogP3.67
Rot. Bonds10

About N-[2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide

N-[2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 33325875) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is N-[2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
PubChem CID33325875
Molecular FormulaC25H24FN5O3S
Molecular Weight493.56 g/mol
Exact Mass493.16
IUPAC NameN-[2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1F
InChIInChI=1S/C25H24FN5O3S/c1-17-9-10-19(14-20(17)26)24(33)28-12-11-27-22(32)16-35-25-30-29-23(21-8-5-13-34-21)31(25)15-18-6-3-2-4-7-18/h2-10,13-14H,11-12,15-16H2,1H3,(H,27,32)(H,28,33)
InChIKeyUKTJQZDBYZDKNC-UHFFFAOYSA-N
XLogP3.67
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

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-(4-chloro-2-fluorophenyl)acetamide
CID 2703815
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]acetamide
CID 55338497
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-phenylethyl)acetamide
CID 653463
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[4-(dimethylamino)phenyl]propyl]acetamide
CID 55619386
4-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzamide
CID 56517074
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 2685115
2-[[5-(furan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 653311
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]-1-(2,5-dimethylphenyl)ethanone
CID 2106175

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of 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) is N-[2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)NCCNC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1F.
What is the InChIKey of N-[2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is UKTJQZDBYZDKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3S/c1-17-9-10-19(14-20(17)26)24(33)28-12-11-27-22(32)16-35-25-30-29-23(21-8-5-13-34-21)31(25)15-18-6-3-2-4-7-18/h2-10,13-14H,11-12,15-16H2,1H3,(H,27,32)(H,28,33).
What are the key properties of N-[2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
N-[2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 493.56 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 33325875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).