N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide

C24H26N4O4S — CID 112812389

IUPACN-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
SMILESCOc1ccc(-c2nnc(SC(C(=O)NCc3ccco3)C(C)C)n2Cc2ccco2)cc1
InChIInChI=1S/C24H26N4O4S/c1-16(2)21(23(29)25-14-19-6-4-12-31-19)33-24-27-26-22(17-8-10-18(30-3)11-9-17)28(24)15-20-7-5-13-32-20/h4-13,16,21H,14-15H2,1-3H3,(H,25,29)
InChIKeyNEMYUIWVLZJHHG-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.62
Rot. Bonds10

About N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide

N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide (PubChem CID 112812389) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
PubChem CID112812389
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC NameN-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
SMILESCOc1ccc(-c2nnc(SC(C(=O)NCc3ccco3)C(C)C)n2Cc2ccco2)cc1
InChIInChI=1S/C24H26N4O4S/c1-16(2)21(23(29)25-14-19-6-4-12-31-19)33-24-27-26-22(17-8-10-18(30-3)11-9-17)28(24)15-20-7-5-13-32-20/h4-13,16,21H,14-15H2,1-3H3,(H,25,29)
InChIKeyNEMYUIWVLZJHHG-UHFFFAOYSA-N
XLogP4.62
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide 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

(2R)-N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41123881
N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112810848
(2R)-2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 41410428
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782588
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 112782567
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 112812364
N-[1-(4-chlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782669
(2S)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 8543160
4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazole
CID 78763439
(2R)-N-carbamoyl-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2559909
N-[2-(4-chlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782542
N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 78763470

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide (CID 112812389) is N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide is COc1ccc(-c2nnc(SC(C(=O)NCc3ccco3)C(C)C)n2Cc2ccco2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
The InChIKey is NEMYUIWVLZJHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-16(2)21(23(29)25-14-19-6-4-12-31-19)33-24-27-26-22(17-8-10-18(30-3)11-9-17)28(24)15-20-7-5-13-32-20/h4-13,16,21H,14-15H2,1-3H3,(H,25,29).
What are the key properties of N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide has a molecular weight of 466.56 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide is sourced from PubChem (CID 112812389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).