2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide

C27H24ClN3O4S — CID 11656563

IUPAC2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
SMILESCc1cc(N2CCS(=O)CC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C27H24ClN3O4S/c1-18-14-22(31-10-12-36(34)13-11-31)7-8-24(18)30-26(32)17-35-25-9-6-21(28)15-23(25)27(33)20-4-2-19(16-29)3-5-20/h2-9,14-15H,10-13,17H2,1H3,(H,30,32)
InChIKeyGMNONVIHLIPBPJ-UHFFFAOYSA-N
MW522.03 g/mol
LogP4.34
Rot. Bonds7

About 2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide

2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide (PubChem CID 11656563) has the molecular formula C27H24ClN3O4S and a molecular weight of 522.03 g/mol. Its IUPAC name is 2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
PubChem CID11656563
Molecular FormulaC27H24ClN3O4S
Molecular Weight522.03 g/mol
Exact Mass521.12
IUPAC Name2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
SMILESCc1cc(N2CCS(=O)CC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C27H24ClN3O4S/c1-18-14-22(31-10-12-36(34)13-11-31)7-8-24(18)30-26(32)17-35-25-9-6-21(28)15-23(25)27(33)20-4-2-19(16-29)3-5-20/h2-9,14-15H,10-13,17H2,1H3,(H,30,32)
InChIKeyGMNONVIHLIPBPJ-UHFFFAOYSA-N
XLogP4.34
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.03
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyanophenoxy)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 31305221
2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-[3-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propoxy]phenyl]acetamide
CID 44529474
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
CID 68807046
2-(2-benzoyl-4-chlorophenoxy)-N-(2-methylphenyl)acetamide;ethane
CID 142824393
N-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide
CID 10303876
N-(4-chloro-2-methylphenyl)-4-(4-cyanophenyl)piperazine-1-carboxamide
CID 113113234
N-[4-[[2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-3-piperidin-1-ylpropanamide
CID 142167331
2-(2-chlorophenoxy)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 31288745
1-[4-(4-amino-3-methylphenyl)piperazin-1-yl]-2-(2-benzoyl-4-chlorophenoxy)ethanone
CID 142047775
(4-bromophenyl)-(5-chloro-2-ethoxyphenyl)methanone;N-(2-methyl-4-thiomorpholin-4-ylphenyl)formamide
CID 142047821
4-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N,3-dimethylbenzamide
CID 55706042
5-chloro-2-[2-(4-cyanoanilino)-2-oxoethoxy]benzamide
CID 7893868

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide?
The IUPAC name of 2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide (CID 11656563) is 2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide.
What is the SMILES notation for 2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide?
The canonical SMILES for 2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide is Cc1cc(N2CCS(=O)CC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide?
The InChIKey is GMNONVIHLIPBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4S/c1-18-14-22(31-10-12-36(34)13-11-31)7-8-24(18)30-26(32)17-35-25-9-6-21(28)15-23(25)27(33)20-4-2-19(16-29)3-5-20/h2-9,14-15H,10-13,17H2,1H3,(H,30,32).
What are the key properties of 2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide?
2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide has a molecular weight of 522.03 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide is sourced from PubChem (CID 11656563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).