2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide

C27H26ClN3O3S — CID 68807046

IUPAC2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
SMILESCc1cc(N2CCS(=O)CC2)ccc1NC(=O)Cc1ccc(C)c(Oc2cc(Cl)cc(C#N)c2)c1
InChIInChI=1S/C27H26ClN3O3S/c1-18-3-4-20(14-26(18)34-24-13-21(17-29)12-22(28)16-24)15-27(32)30-25-6-5-23(11-19(25)2)31-7-9-35(33)10-8-31/h3-6,11-14,16H,7-10,15H2,1-2H3,(H,30,32)
InChIKeyHMMLUEHYMODURH-UHFFFAOYSA-N
MW508.04 g/mol
LogP5.37
Rot. Bonds6

About 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide

2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide (PubChem CID 68807046) has the molecular formula C27H26ClN3O3S and a molecular weight of 508.04 g/mol. Its IUPAC name is 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
PubChem CID68807046
Molecular FormulaC27H26ClN3O3S
Molecular Weight508.04 g/mol
Exact Mass507.14
IUPAC Name2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
SMILESCc1cc(N2CCS(=O)CC2)ccc1NC(=O)Cc1ccc(C)c(Oc2cc(Cl)cc(C#N)c2)c1
InChIInChI=1S/C27H26ClN3O3S/c1-18-3-4-20(14-26(18)34-24-13-21(17-29)12-22(28)16-24)15-27(32)30-25-6-5-23(11-19(25)2)31-7-9-35(33)10-8-31/h3-6,11-14,16H,7-10,15H2,1-2H3,(H,30,32)
InChIKeyHMMLUEHYMODURH-UHFFFAOYSA-N
XLogP5.37
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.04
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl]amino]-3-methylphenyl]sulfonylacetic acid
CID 21079742
N-(6-acetamido-4-methyl-3-pyridinyl)-2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetamide
CID 67480996
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide
CID 21079637
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride
CID 21079734
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methylpyrazol-3-yl)acetamide
CID 67481878
2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
CID 11656563
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetamide
CID 67481765
2-(4-chlorophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 17484787
2-[3-(3-chloro-5-cyanophenoxy)-5-methoxyphenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 67480750
2-[4-(3-chloro-5-cyanophenoxy)-3-methoxyphenyl]-N-[2-(chlorosulfamoyl)phenyl]acetamide
CID 87760016
2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]-N-(2-chlorophenyl)acetamide
CID 21079684
2-(4-fluorophenyl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 26070733

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide?
The IUPAC name of 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide (CID 68807046) is 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide.
What is the SMILES notation for 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide?
The canonical SMILES for 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide is Cc1cc(N2CCS(=O)CC2)ccc1NC(=O)Cc1ccc(C)c(Oc2cc(Cl)cc(C#N)c2)c1.
What is the InChIKey of 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide?
The InChIKey is HMMLUEHYMODURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3S/c1-18-3-4-20(14-26(18)34-24-13-21(17-29)12-22(28)16-24)15-27(32)30-25-6-5-23(11-19(25)2)31-7-9-35(33)10-8-31/h3-6,11-14,16H,7-10,15H2,1-2H3,(H,30,32).
What are the key properties of 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide?
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide has a molecular weight of 508.04 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide is sourced from PubChem (CID 68807046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).