N-(4-methyl-3-nitrophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C22H24N6O3S — CID 46827125

IUPACN-(4-methyl-3-nitrophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H24N6O3S/c1-16-10-11-17(14-19(16)28(30)31)23-20(29)15-32-22-25-24-21(26-12-6-3-7-13-26)27(22)18-8-4-2-5-9-18/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H,23,29)
InChIKeyGPFMWPSLNRADGL-UHFFFAOYSA-N
MW452.54 g/mol
LogP4.21
Rot. Bonds7

About N-(4-methyl-3-nitrophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-methyl-3-nitrophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 46827125) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID46827125
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC NameN-(4-methyl-3-nitrophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H24N6O3S/c1-16-10-11-17(14-19(16)28(30)31)23-20(29)15-32-22-25-24-21(26-12-6-3-7-13-26)27(22)18-8-4-2-5-9-18/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H,23,29)
InChIKeyGPFMWPSLNRADGL-UHFFFAOYSA-N
XLogP4.21
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(4-methyl-3-nitrophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 2227865
N-(4-methyl-3-nitrophenyl)-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3135824
2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 4259258
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 16961469
N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51210182
2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 1157057
N-tert-butyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17445320
N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide
CID 2206801
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 3135779
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 41225160
2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 55385783
N-(2,6-dichlorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27778728

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 46827125) is N-(4-methyl-3-nitrophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is GPFMWPSLNRADGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-16-10-11-17(14-19(16)28(30)31)23-20(29)15-32-22-25-24-21(26-12-6-3-7-13-26)27(22)18-8-4-2-5-9-18/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H,23,29).
What are the key properties of N-(4-methyl-3-nitrophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-methyl-3-nitrophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 452.54 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 46827125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).