N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C18H25N5O4S — CID 2383396

IUPACN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C18H25N5O4S/c1-3-26-15-10-14(23-5-7-25-8-6-23)16(27-4-2)9-13(15)21-17(24)11-28-18-19-12-20-22-18/h9-10,12H,3-8,11H2,1-2H3,(H,21,24)(H,19,20,22)
InChIKeyQBJLEMKEFPWEHE-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.17
Rot. Bonds9

About N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 2383396) has the molecular formula C18H25N5O4S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID2383396
Molecular FormulaC18H25N5O4S
Molecular Weight407.50 g/mol
Exact Mass407.16
IUPAC NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C18H25N5O4S/c1-3-26-15-10-14(23-5-7-25-8-6-23)16(27-4-2)9-13(15)21-17(24)11-28-18-19-12-20-22-18/h9-10,12H,3-8,11H2,1-2H3,(H,21,24)(H,19,20,22)
InChIKeyQBJLEMKEFPWEHE-UHFFFAOYSA-N
XLogP2.17
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Methoxyphenyl)-2-(1H-1,2,4-triazol-3-ylthio)acetamide
CID 2254375
2-(4-Amino-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(3-ethoxy-phenyl)-acetamide
CID 653782
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 2381476
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 2382458
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(tetrazol-1-yl)acetamide
CID 2477122
N-(3-butoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 2274746
N-(2,5-Diethoxy-phenyl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 1169788
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 3374727
N-(3-methoxyphenyl)-2-[(6-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4-oxo-4H-pyran-3-yl)oxy]acetamide
CID 16800604
N-(3-butoxyphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2274966
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 16542757
N-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46827007

Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 2383396) is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1ncn[nH]1.
What is the InChIKey of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is QBJLEMKEFPWEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4S/c1-3-26-15-10-14(23-5-7-25-8-6-23)16(27-4-2)9-13(15)21-17(24)11-28-18-19-12-20-22-18/h9-10,12H,3-8,11H2,1-2H3,(H,21,24)(H,19,20,22).
What are the key properties of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 407.50 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 2383396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).