N-(2,6-dimethylphenyl)-2-[methyl-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide

C21H23N5O2S — CID 42294980

IUPACN-(2,6-dimethylphenyl)-2-[methyl-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)CSc1ncn(-c2ccccc2)n1
InChIInChI=1S/C21H23N5O2S/c1-15-8-7-9-16(2)20(15)23-18(27)12-25(3)19(28)13-29-21-22-14-26(24-21)17-10-5-4-6-11-17/h4-11,14H,12-13H2,1-3H3,(H,23,27)
InChIKeyPJTDCMCIRMWQFV-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.07
Rot. Bonds7

About N-(2,6-dimethylphenyl)-2-[methyl-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide

N-(2,6-dimethylphenyl)-2-[methyl-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide (PubChem CID 42294980) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[methyl-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[methyl-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
PubChem CID42294980
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC NameN-(2,6-dimethylphenyl)-2-[methyl-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)CSc1ncn(-c2ccccc2)n1
InChIInChI=1S/C21H23N5O2S/c1-15-8-7-9-16(2)20(15)23-18(27)12-25(3)19(28)13-29-21-22-14-26(24-21)17-10-5-4-6-11-17/h4-11,14H,12-13H2,1-3H3,(H,23,27)
InChIKeyPJTDCMCIRMWQFV-UHFFFAOYSA-N
XLogP3.07
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,6-dimethylphenyl)-2-[methyl-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]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-(2,6-dimethylphenyl)-2-[methyl-(2-phenylsulfanylacetyl)amino]acetamide
CID 26619662
N-(2,6-dimethylphenyl)-2-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide
CID 26619713
N-(2,6-dimethylphenyl)-2-[methyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]acetamide
CID 9290027
N-(2,6-dimethylphenyl)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide
CID 8988394
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1,3-diphenylpyrazole-4-carboxamide
CID 27788275
(3R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenylbutanamide
CID 9437869
N,N-diphenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51362394
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134437
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate
CID 32934667
N-tert-butyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16587154
N-(2,6-dimethylphenyl)-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetamide
CID 17416541
N-(2,6-dimethylphenyl)-2-[methyl-[2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]acetamide
CID 27916172

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[methyl-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[methyl-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide (CID 42294980) is N-(2,6-dimethylphenyl)-2-[methyl-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[methyl-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[methyl-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)CSc1ncn(-c2ccccc2)n1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[methyl-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The InChIKey is PJTDCMCIRMWQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-15-8-7-9-16(2)20(15)23-18(27)12-25(3)19(28)13-29-21-22-14-26(24-21)17-10-5-4-6-11-17/h4-11,14H,12-13H2,1-3H3,(H,23,27).
What are the key properties of N-(2,6-dimethylphenyl)-2-[methyl-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
N-(2,6-dimethylphenyl)-2-[methyl-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide has a molecular weight of 409.52 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[methyl-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 42294980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).