2-[(4-butyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C17H20N6OS2 — CID 648616

IUPAC2-[(4-butyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCCCCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cccnc1
InChIInChI=1S/C17H20N6OS2/c1-3-4-8-23-15(13-6-5-7-18-9-13)21-22-17(23)26-11-14(24)20-16-19-12(2)10-25-16/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,19,20,24)
InChIKeyWBLIJYKVTJMEOZ-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.64
Rot. Bonds8

About 2-[(4-butyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[(4-butyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 648616) has the molecular formula C17H20N6OS2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-[(4-butyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4-butyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID648616
Molecular FormulaC17H20N6OS2
Molecular Weight388.52 g/mol
Exact Mass388.11
IUPAC Name2-[(4-butyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCCCCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cccnc1
InChIInChI=1S/C17H20N6OS2/c1-3-4-8-23-15(13-6-5-7-18-9-13)21-22-17(23)26-11-14(24)20-16-19-12(2)10-25-16/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,19,20,24)
InChIKeyWBLIJYKVTJMEOZ-UHFFFAOYSA-N
XLogP3.64
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(4-butyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 648616) is 2-[(4-butyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(4-butyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(4-butyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is CCCCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cccnc1.
What is the InChIKey of 2-[(4-butyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is WBLIJYKVTJMEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS2/c1-3-4-8-23-15(13-6-5-7-18-9-13)21-22-17(23)26-11-14(24)20-16-19-12(2)10-25-16/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,19,20,24).
What are the key properties of 2-[(4-butyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[(4-butyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 388.52 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 648616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).