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

C20H21N5O2S — CID 2535610

IUPACN-(4-morpholin-4-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H21N5O2S/c26-18(14-28-20-22-19(23-24-20)15-4-2-1-3-5-15)21-16-6-8-17(9-7-16)25-10-12-27-13-11-25/h1-9H,10-14H2,(H,21,26)(H,22,23,24)
InChIKeyXGDXTNOAFSMMOR-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.04
Rot. Bonds6

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

N-(4-morpholin-4-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2535610) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2535610
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-(4-morpholin-4-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H21N5O2S/c26-18(14-28-20-22-19(23-24-20)15-4-2-1-3-5-15)21-16-6-8-17(9-7-16)25-10-12-27-13-11-25/h1-9H,10-14H2,(H,21,26)(H,22,23,24)
InChIKeyXGDXTNOAFSMMOR-UHFFFAOYSA-N
XLogP3.04
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-(4-morpholin-4-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2535610) is N-(4-morpholin-4-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is XGDXTNOAFSMMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c26-18(14-28-20-22-19(23-24-20)15-4-2-1-3-5-15)21-16-6-8-17(9-7-16)25-10-12-27-13-11-25/h1-9H,10-14H2,(H,21,26)(H,22,23,24).
What are the key properties of N-(4-morpholin-4-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-morpholin-4-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 395.49 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2535610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).