N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

C20H21N5O4S — CID 3891187

IUPACN-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESC=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C20H21N5O4S/c1-3-9-25-17(12-21-19(27)16-8-5-10-29-16)23-24-20(25)30-13-18(26)22-14-6-4-7-15(11-14)28-2/h3-8,10-11H,1,9,12-13H2,2H3,(H,21,27)(H,22,26)
InChIKeyYXTJDBKYKVXUEO-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.73
Rot. Bonds10

About N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 3891187) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID3891187
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC NameN-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESC=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C20H21N5O4S/c1-3-9-25-17(12-21-19(27)16-8-5-10-29-16)23-24-20(25)30-13-18(26)22-14-6-4-7-15(11-14)28-2/h3-8,10-11H,1,9,12-13H2,2H3,(H,21,27)(H,22,26)
InChIKeyYXTJDBKYKVXUEO-UHFFFAOYSA-N
XLogP2.73
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide 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

N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3978072
4-chloro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126369593
2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71945395
3,4-dimethoxy-N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5105446
N-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-[(4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19212957
N-[[4-ethyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 17019205
4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 4303467
ethyl 4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4541936
N-[[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 6495386
N-[[5-[2-(3-hydroxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 17019328
N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126354000
N-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164502

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 3891187) is N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(OC)c1.
What is the InChIKey of N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is YXTJDBKYKVXUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-3-9-25-17(12-21-19(27)16-8-5-10-29-16)23-24-20(25)30-13-18(26)22-14-6-4-7-15(11-14)28-2/h3-8,10-11H,1,9,12-13H2,2H3,(H,21,27)(H,22,26).
What are the key properties of N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 427.49 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 3891187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).