N,N-diethyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1,4-diazepan-1-yl]acetamide

C22H32N6O2S — CID 55568363

IUPACN,N-diethyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)Cn2c(-c3ccc(C)cc3)n[nH]c2=S)CC1
InChIInChI=1S/C22H32N6O2S/c1-4-26(5-2)19(29)15-25-11-6-12-27(14-13-25)20(30)16-28-21(23-24-22(28)31)18-9-7-17(3)8-10-18/h7-10H,4-6,11-16H2,1-3H3,(H,24,31)
InChIKeyJEICUSJKAZFEBB-UHFFFAOYSA-N
MW444.61 g/mol
LogP2.32
Rot. Bonds7

About N,N-diethyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1,4-diazepan-1-yl]acetamide

N,N-diethyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 55568363) has the molecular formula C22H32N6O2S and a molecular weight of 444.61 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1,4-diazepan-1-yl]acetamide
PubChem CID55568363
Molecular FormulaC22H32N6O2S
Molecular Weight444.61 g/mol
Exact Mass444.23
IUPAC NameN,N-diethyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)Cn2c(-c3ccc(C)cc3)n[nH]c2=S)CC1
InChIInChI=1S/C22H32N6O2S/c1-4-26(5-2)19(29)15-25-11-6-12-27(14-13-25)20(30)16-28-21(23-24-22(28)31)18-9-7-17(3)8-10-18/h7-10H,4-6,11-16H2,1-3H3,(H,24,31)
InChIKeyJEICUSJKAZFEBB-UHFFFAOYSA-N
XLogP2.32
TPSA77.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 18278665
N-butyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]acetamide
CID 18227274
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 31611966
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 27670434
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 27647685
N,N-diethyl-2-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-1,4-diazepan-1-yl]acetamide
CID 55831073
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 27800009
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 38168513
N-[(4-methylphenyl)methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]-N-propylacetamide
CID 112826142
1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 24545123
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]acetamide
CID 47070914
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 24545071

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1,4-diazepan-1-yl]acetamide (CID 55568363) is N,N-diethyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1,4-diazepan-1-yl]acetamide is CCN(CC)C(=O)CN1CCCN(C(=O)Cn2c(-c3ccc(C)cc3)n[nH]c2=S)CC1.
What is the InChIKey of N,N-diethyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is JEICUSJKAZFEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2S/c1-4-26(5-2)19(29)15-25-11-6-12-27(14-13-25)20(30)16-28-21(23-24-22(28)31)18-9-7-17(3)8-10-18/h7-10H,4-6,11-16H2,1-3H3,(H,24,31).
What are the key properties of N,N-diethyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1,4-diazepan-1-yl]acetamide?
N,N-diethyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 444.61 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 55568363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).