3-[[5-[1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide

C23H27N5O3S — CID 2983404

IUPAC3-[[5-[1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCOc1ccc(CC(=O)NC(C)c2nnc(SCCC(=O)Nc3ccccc3)n2C)cc1
InChIInChI=1S/C23H27N5O3S/c1-16(24-21(30)15-17-9-11-19(31-3)12-10-17)22-26-27-23(28(22)2)32-14-13-20(29)25-18-7-5-4-6-8-18/h4-12,16H,13-15H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyJQSBENRUTKQWHO-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.36
Rot. Bonds10

About 3-[[5-[1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide

3-[[5-[1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 2983404) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 3-[[5-[1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[[5-[1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
PubChem CID2983404
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name3-[[5-[1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCOc1ccc(CC(=O)NC(C)c2nnc(SCCC(=O)Nc3ccccc3)n2C)cc1
InChIInChI=1S/C23H27N5O3S/c1-16(24-21(30)15-17-9-11-19(31-3)12-10-17)22-26-27-23(28(22)2)32-14-13-20(29)25-18-7-5-4-6-8-18/h4-12,16H,13-15H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyJQSBENRUTKQWHO-UHFFFAOYSA-N
XLogP3.36
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The IUPAC name of 3-[[5-[1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (CID 2983404) is 3-[[5-[1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 3-[[5-[1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The canonical SMILES for 3-[[5-[1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is COc1ccc(CC(=O)NC(C)c2nnc(SCCC(=O)Nc3ccccc3)n2C)cc1.
What is the InChIKey of 3-[[5-[1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The InChIKey is JQSBENRUTKQWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-16(24-21(30)15-17-9-11-19(31-3)12-10-17)22-26-27-23(28(22)2)32-14-13-20(29)25-18-7-5-4-6-8-18/h4-12,16H,13-15H2,1-3H3,(H,24,30)(H,25,29).
What are the key properties of 3-[[5-[1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
3-[[5-[1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 453.57 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 2983404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).