N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H27N5O3S — CID 7819049

IUPACN-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)NC(=O)N[C@@H](C)CC
InChIInChI=1S/C20H27N5O3S/c1-5-10-25-17(12-28-16-9-7-8-14(3)11-16)23-24-20(25)29-13-18(26)22-19(27)21-15(4)6-2/h5,7-9,11,15H,1,6,10,12-13H2,2-4H3,(H2,21,22,26,27)/t15-/m0/s1
InChIKeyVTENWJFFYFVMAF-HNNXBMFYSA-N
MW417.54 g/mol
LogP3.07
Rot. Bonds10

About N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7819049) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7819049
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC NameN-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)NC(=O)N[C@@H](C)CC
InChIInChI=1S/C20H27N5O3S/c1-5-10-25-17(12-28-16-9-7-8-14(3)11-16)23-24-20(25)29-13-18(26)22-19(27)21-15(4)6-2/h5,7-9,11,15H,1,6,10,12-13H2,2-4H3,(H2,21,22,26,27)/t15-/m0/s1
InChIKeyVTENWJFFYFVMAF-HNNXBMFYSA-N
XLogP3.07
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 21378241
N-tert-butyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2521288
N-cyclopentyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2521364
N-(2-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304492
N-(4-chlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378220
N-(4-bromo-2,6-dimethylphenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378248
dimethyl 5-[[2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 21165296
N-methyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 39949102
2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21165291
2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 21165290
N-(3-methylphenyl)-2-[[4-prop-2-enyl-5-[(4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19212940
1-(3-fluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8676149

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7819049) is N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)NC(=O)N[C@@H](C)CC.
What is the InChIKey of N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VTENWJFFYFVMAF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-5-10-25-17(12-28-16-9-7-8-14(3)11-16)23-24-20(25)29-13-18(26)22-19(27)21-15(4)6-2/h5,7-9,11,15H,1,6,10,12-13H2,2-4H3,(H2,21,22,26,27)/t15-/m0/s1.
What are the key properties of N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 417.54 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7819049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).