N-[[4-(dimethylamino)phenyl]methyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C25H31N5O2S — CID 17438609

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1nnc(SCC(=O)N(Cc2ccc(N(C)C)cc2)CC2CCCO2)n1-c1ccccc1
InChIInChI=1S/C25H31N5O2S/c1-19-26-27-25(30(19)22-8-5-4-6-9-22)33-18-24(31)29(17-23-10-7-15-32-23)16-20-11-13-21(14-12-20)28(2)3/h4-6,8-9,11-14,23H,7,10,15-18H2,1-3H3
InChIKeyWMXPAZLLGGNPOC-UHFFFAOYSA-N
MW465.62 g/mol
LogP3.94
Rot. Bonds9

About N-[[4-(dimethylamino)phenyl]methyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

N-[[4-(dimethylamino)phenyl]methyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 17438609) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID17438609
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1nnc(SCC(=O)N(Cc2ccc(N(C)C)cc2)CC2CCCO2)n1-c1ccccc1
InChIInChI=1S/C25H31N5O2S/c1-19-26-27-25(30(19)22-8-5-4-6-9-22)33-18-24(31)29(17-23-10-7-15-32-23)16-20-11-13-21(14-12-20)28(2)3/h4-6,8-9,11-14,23H,7,10,15-18H2,1-3H3
InChIKeyWMXPAZLLGGNPOC-UHFFFAOYSA-N
XLogP3.94
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[[4-(dimethylamino)phenyl]methyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)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

N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25394447
N-[[4-(dimethylamino)phenyl]methyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25408723
N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 9202301
N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 9202300
N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25408937
(3R)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylbutanamide
CID 9153527
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25408431
N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 55445900
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 78806114
N-[[4-(dimethylamino)phenyl]methyl]-2-naphthalen-1-yl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 35526797
N-[[4-(dimethylamino)phenyl]methyl]-2-naphthalen-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 35526794
N-[[4-(dimethylamino)phenyl]methyl]-2-(2-fluorophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40841911

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 17438609) is N-[[4-(dimethylamino)phenyl]methyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is Cc1nnc(SCC(=O)N(Cc2ccc(N(C)C)cc2)CC2CCCO2)n1-c1ccccc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is WMXPAZLLGGNPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-19-26-27-25(30(19)22-8-5-4-6-9-22)33-18-24(31)29(17-23-10-7-15-32-23)16-20-11-13-21(14-12-20)28(2)3/h4-6,8-9,11-14,23H,7,10,15-18H2,1-3H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 465.62 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 17438609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).