2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide

C18H26N6O4S — CID 2381476

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C18H26N6O4S/c1-3-27-14-10-13(24-5-7-26-8-6-24)15(28-4-2)9-12(14)20-16(25)11-29-18-21-17(19)22-23-18/h9-10H,3-8,11H2,1-2H3,(H,20,25)(H3,19,21,22,23)
InChIKeyKLINSSCJGQBGHE-UHFFFAOYSA-N
MW422.51 g/mol
LogP1.75
Rot. Bonds9

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide (PubChem CID 2381476) has the molecular formula C18H26N6O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
PubChem CID2381476
Molecular FormulaC18H26N6O4S
Molecular Weight422.51 g/mol
Exact Mass422.17
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C18H26N6O4S/c1-3-27-14-10-13(24-5-7-26-8-6-24)15(28-4-2)9-12(14)20-16(25)11-29-18-21-17(19)22-23-18/h9-10H,3-8,11H2,1-2H3,(H,20,25)(H3,19,21,22,23)
InChIKeyKLINSSCJGQBGHE-UHFFFAOYSA-N
XLogP1.75
TPSA127.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide (CID 2381476) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1n[nH]c(N)n1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide?
The InChIKey is KLINSSCJGQBGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O4S/c1-3-27-14-10-13(24-5-7-26-8-6-24)15(28-4-2)9-12(14)20-16(25)11-29-18-21-17(19)22-23-18/h9-10H,3-8,11H2,1-2H3,(H,20,25)(H3,19,21,22,23).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide has a molecular weight of 422.51 g/mol, XLogP of 1.75, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 2381476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).