2-[[4-benzyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

C23H23N5O3S2 — CID 2961150

IUPAC2-[[4-benzyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)Nc3nccs3)n2Cc2ccccc2)cc1OC
InChIInChI=1S/C23H23N5O3S2/c1-15(21(29)25-22-24-11-12-32-22)33-23-27-26-20(28(23)14-16-7-5-4-6-8-16)17-9-10-18(30-2)19(13-17)31-3/h4-13,15H,14H2,1-3H3,(H,24,25,29)
InChIKeyOZTVAGYYIYZNCL-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.59
Rot. Bonds9

About 2-[[4-benzyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

2-[[4-benzyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 2961150) has the molecular formula C23H23N5O3S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID2961150
Molecular FormulaC23H23N5O3S2
Molecular Weight481.60 g/mol
Exact Mass481.12
IUPAC Name2-[[4-benzyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)Nc3nccs3)n2Cc2ccccc2)cc1OC
InChIInChI=1S/C23H23N5O3S2/c1-15(21(29)25-22-24-11-12-32-22)33-23-27-26-20(28(23)14-16-7-5-4-6-8-16)17-9-10-18(30-2)19(13-17)31-3/h4-13,15H,14H2,1-3H3,(H,24,25,29)
InChIKeyOZTVAGYYIYZNCL-UHFFFAOYSA-N
XLogP4.59
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-[[4-benzyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (CID 2961150) is 2-[[4-benzyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-[[4-benzyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-[[4-benzyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is COc1ccc(-c2nnc(SC(C)C(=O)Nc3nccs3)n2Cc2ccccc2)cc1OC.
What is the InChIKey of 2-[[4-benzyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is OZTVAGYYIYZNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S2/c1-15(21(29)25-22-24-11-12-32-22)33-23-27-26-20(28(23)14-16-7-5-4-6-8-16)17-9-10-18(30-2)19(13-17)31-3/h4-13,15H,14H2,1-3H3,(H,24,25,29).
What are the key properties of 2-[[4-benzyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
2-[[4-benzyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 481.60 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 2961150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).