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

C21H26N4O4S — CID 16516527

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(CCNC(=O)CSc2nnc(-c3ccco3)n2C)cc1OCC
InChIInChI=1S/C21H26N4O4S/c1-4-27-16-9-8-15(13-18(16)28-5-2)10-11-22-19(26)14-30-21-24-23-20(25(21)3)17-7-6-12-29-17/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,22,26)
InChIKeyGTSPRBXHPBIVBP-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.32
Rot. Bonds11

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

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16516527) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16516527
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(CCNC(=O)CSc2nnc(-c3ccco3)n2C)cc1OCC
InChIInChI=1S/C21H26N4O4S/c1-4-27-16-9-8-15(13-18(16)28-5-2)10-11-22-19(26)14-30-21-24-23-20(25(21)3)17-7-6-12-29-17/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,22,26)
InChIKeyGTSPRBXHPBIVBP-UHFFFAOYSA-N
XLogP3.32
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.32
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-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16513593
methyl 4-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 9343017
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 653463
2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 17263013
N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9343145
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1262807
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
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 9343330
2-[[5-(furan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 653311
N-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1072545

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16516527) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-methyl-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-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(CCNC(=O)CSc2nnc(-c3ccco3)n2C)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GTSPRBXHPBIVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-4-27-16-9-8-15(13-18(16)28-5-2)10-11-22-19(26)14-30-21-24-23-20(25(21)3)17-7-6-12-29-17/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,22,26).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 430.53 g/mol, XLogP of 3.32, 11 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-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16516527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).