2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide

C21H30N4O3S — CID 126345069

IUPAC2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
SMILESCOc1cc(C)ccc1OCc1nnc(SCC(=O)N[C@@H]2CCCC[C@@H]2C)n1C
InChIInChI=1S/C21H30N4O3S/c1-14-9-10-17(18(11-14)27-4)28-12-19-23-24-21(25(19)3)29-13-20(26)22-16-8-6-5-7-15(16)2/h9-11,15-16H,5-8,12-13H2,1-4H3,(H,22,26)/t15-,16+/m0/s1
InChIKeyQWTVWTHALYCTEI-JKSUJKDBSA-N
MW418.56 g/mol
LogP3.50
Rot. Bonds8

About 2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide

2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide (PubChem CID 126345069) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
PubChem CID126345069
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
SMILESCOc1cc(C)ccc1OCc1nnc(SCC(=O)N[C@@H]2CCCC[C@@H]2C)n1C
InChIInChI=1S/C21H30N4O3S/c1-14-9-10-17(18(11-14)27-4)28-12-19-23-24-21(25(19)3)29-13-20(26)22-16-8-6-5-7-15(16)2/h9-11,15-16H,5-8,12-13H2,1-4H3,(H,22,26)/t15-,16+/m0/s1
InChIKeyQWTVWTHALYCTEI-JKSUJKDBSA-N
XLogP3.50
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide with MolForge

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Related Compounds

2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 5162119
N-cyclopentyl-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43811615
N-cyclohexyl-2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495812
N-cyclopentyl-2-[[4-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3465221
2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 126165024
N-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 7370016
N-cyclohexyl-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 652146
methyl 2-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3991112
N-(3-fluorophenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3681363
N-(1,3-benzodioxol-5-yl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500161
2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11909636
2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11909637

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide (CID 126345069) is 2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide is COc1cc(C)ccc1OCc1nnc(SCC(=O)N[C@@H]2CCCC[C@@H]2C)n1C.
What is the InChIKey of 2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The InChIKey is QWTVWTHALYCTEI-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-14-9-10-17(18(11-14)27-4)28-12-19-23-24-21(25(19)3)29-13-20(26)22-16-8-6-5-7-15(16)2/h9-11,15-16H,5-8,12-13H2,1-4H3,(H,22,26)/t15-,16+/m0/s1.
What are the key properties of 2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide has a molecular weight of 418.56 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 126345069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).