N-(2,5-dioxo-4-phenylpiperazin-1-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H20N6O3S2 — CID 2816962

IUPACN-(2,5-dioxo-4-phenylpiperazin-1-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NN2CC(=O)N(c3ccccc3)CC2=O)nnc1-c1cccs1
InChIInChI=1S/C21H20N6O3S2/c1-2-10-25-20(16-9-6-11-31-16)22-23-21(25)32-14-17(28)24-27-13-18(29)26(12-19(27)30)15-7-4-3-5-8-15/h2-9,11H,1,10,12-14H2,(H,24,28)
InChIKeyUPPRINQITVSCMH-UHFFFAOYSA-N
MW468.56 g/mol
LogP2.19
Rot. Bonds8

About N-(2,5-dioxo-4-phenylpiperazin-1-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2,5-dioxo-4-phenylpiperazin-1-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2816962) has the molecular formula C21H20N6O3S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-(2,5-dioxo-4-phenylpiperazin-1-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dioxo-4-phenylpiperazin-1-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2816962
Molecular FormulaC21H20N6O3S2
Molecular Weight468.56 g/mol
Exact Mass468.10
IUPAC NameN-(2,5-dioxo-4-phenylpiperazin-1-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NN2CC(=O)N(c3ccccc3)CC2=O)nnc1-c1cccs1
InChIInChI=1S/C21H20N6O3S2/c1-2-10-25-20(16-9-6-11-31-16)22-23-21(25)32-14-17(28)24-27-13-18(29)26(12-19(27)30)15-7-4-3-5-8-15/h2-9,11H,1,10,12-14H2,(H,24,28)
InChIKeyUPPRINQITVSCMH-UHFFFAOYSA-N
XLogP2.19
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 938483
N-(2,6-dichlorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725614
2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1046120
N-(5-chloro-2-pyridinyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725627
N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112770683
1-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1192946
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7298501
methyl 4,5-dimethyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19725551
ethyl 4,5-dimethyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19725552
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2034816
dimethyl 2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19725597
2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2575147

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dioxo-4-phenylpiperazin-1-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,5-dioxo-4-phenylpiperazin-1-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2816962) is N-(2,5-dioxo-4-phenylpiperazin-1-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dioxo-4-phenylpiperazin-1-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dioxo-4-phenylpiperazin-1-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)NN2CC(=O)N(c3ccccc3)CC2=O)nnc1-c1cccs1.
What is the InChIKey of N-(2,5-dioxo-4-phenylpiperazin-1-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is UPPRINQITVSCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S2/c1-2-10-25-20(16-9-6-11-31-16)22-23-21(25)32-14-17(28)24-27-13-18(29)26(12-19(27)30)15-7-4-3-5-8-15/h2-9,11H,1,10,12-14H2,(H,24,28).
What are the key properties of N-(2,5-dioxo-4-phenylpiperazin-1-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2,5-dioxo-4-phenylpiperazin-1-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 468.56 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dioxo-4-phenylpiperazin-1-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2816962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).