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

C24H32N4O4S — CID 16513593

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(CCNC(=O)CSc2nnc(-c3ccco3)n2CC(C)C)cc1OCC
InChIInChI=1S/C24H32N4O4S/c1-5-30-19-10-9-18(14-21(19)31-6-2)11-12-25-22(29)16-33-24-27-26-23(20-8-7-13-32-20)28(24)15-17(3)4/h7-10,13-14,17H,5-6,11-12,15-16H2,1-4H3,(H,25,29)
InChIKeyMHZFRWJGBHNSOJ-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.44
Rot. Bonds13

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

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16513593) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16513593
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(CCNC(=O)CSc2nnc(-c3ccco3)n2CC(C)C)cc1OCC
InChIInChI=1S/C24H32N4O4S/c1-5-30-19-10-9-18(14-21(19)31-6-2)11-12-25-22(29)16-33-24-27-26-23(20-8-7-13-32-20)28(24)15-17(3)4/h7-10,13-14,17H,5-6,11-12,15-16H2,1-4H3,(H,25,29)
InChIKeyMHZFRWJGBHNSOJ-UHFFFAOYSA-N
XLogP4.44
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16516527
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 653463
N-(ethylcarbamoyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16513613
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 8581541
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide
CID 42731035
2-[[5-(furan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 653311
N-[(2,4-dichlorophenyl)methyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2547294
N-(3-chloro-4-methoxyphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41127533
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 84603280
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 16513702
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526
N-benzyl-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 16513591

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16513593) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(CCNC(=O)CSc2nnc(-c3ccco3)n2CC(C)C)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MHZFRWJGBHNSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-5-30-19-10-9-18(14-21(19)31-6-2)11-12-25-22(29)16-33-24-27-26-23(20-8-7-13-32-20)28(24)15-17(3)4/h7-10,13-14,17H,5-6,11-12,15-16H2,1-4H3,(H,25,29).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 472.61 g/mol, XLogP of 4.44, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16513593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).