2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

C23H21N5OS2 — CID 2958587

IUPAC2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESC=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H21N5OS2/c1-2-13-28-20(14-17-9-5-3-6-10-17)26-27-23(28)31-16-21(29)25-22-24-19(15-30-22)18-11-7-4-8-12-18/h2-12,15H,1,13-14,16H2,(H,24,25,29)
InChIKeyHIWSBGVINKKVCJ-UHFFFAOYSA-N
MW447.59 g/mol
LogP4.91
Rot. Bonds9

About 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 2958587) has the molecular formula C23H21N5OS2 and a molecular weight of 447.59 g/mol. Its IUPAC name is 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID2958587
Molecular FormulaC23H21N5OS2
Molecular Weight447.59 g/mol
Exact Mass447.12
IUPAC Name2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESC=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H21N5OS2/c1-2-13-28-20(14-17-9-5-3-6-10-17)26-27-23(28)31-16-21(29)25-22-24-19(15-30-22)18-11-7-4-8-12-18/h2-12,15H,1,13-14,16H2,(H,24,25,29)
InChIKeyHIWSBGVINKKVCJ-UHFFFAOYSA-N
XLogP4.91
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 2958587) is 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is HIWSBGVINKKVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS2/c1-2-13-28-20(14-17-9-5-3-6-10-17)26-27-23(28)31-16-21(29)25-22-24-19(15-30-22)18-11-7-4-8-12-18/h2-12,15H,1,13-14,16H2,(H,24,25,29).
What are the key properties of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 447.59 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 2958587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).