2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide

C19H28N6OS — CID 7876459

IUPAC2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCC(C)(C)c1nnc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)n1N
InChIInChI=1S/C19H28N6OS/c1-19(2,3)17-22-23-18(25(17)20)27-13-16(26)21-14-7-9-15(10-8-14)24-11-5-4-6-12-24/h7-10H,4-6,11-13,20H2,1-3H3,(H,21,26)
InChIKeyJWTQWZIAKIMWCC-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.01
Rot. Bonds5

About 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide

2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 7876459) has the molecular formula C19H28N6OS and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
PubChem CID7876459
Molecular FormulaC19H28N6OS
Molecular Weight388.54 g/mol
Exact Mass388.20
IUPAC Name2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCC(C)(C)c1nnc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)n1N
InChIInChI=1S/C19H28N6OS/c1-19(2,3)17-22-23-18(25(17)20)27-13-16(26)21-14-7-9-15(10-8-14)24-11-5-4-6-12-24/h7-10H,4-6,11-13,20H2,1-3H3,(H,21,26)
InChIKeyJWTQWZIAKIMWCC-UHFFFAOYSA-N
XLogP3.01
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide (CID 7876459) is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide is CC(C)(C)c1nnc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)n1N.
What is the InChIKey of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The InChIKey is JWTQWZIAKIMWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6OS/c1-19(2,3)17-22-23-18(25(17)20)27-13-16(26)21-14-7-9-15(10-8-14)24-11-5-4-6-12-24/h7-10H,4-6,11-13,20H2,1-3H3,(H,21,26).
What are the key properties of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 388.54 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 7876459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).