N'-[2-(3,4-dimethylphenoxy)acetyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetohydrazide

C22H27N3O5S — CID 56573823

IUPACN'-[2-(3,4-dimethylphenoxy)acetyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetohydrazide
SMILESCc1ccc(OCC(=O)NNC(=O)C(c2ccccc2)N2CCS(=O)(=O)CC2)cc1C
InChIInChI=1S/C22H27N3O5S/c1-16-8-9-19(14-17(16)2)30-15-20(26)23-24-22(27)21(18-6-4-3-5-7-18)25-10-12-31(28,29)13-11-25/h3-9,14,21H,10-13,15H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyRPHXTRNXSWZHIE-UHFFFAOYSA-N
MW445.54 g/mol
LogP1.30
Rot. Bonds6

About N'-[2-(3,4-dimethylphenoxy)acetyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetohydrazide

N'-[2-(3,4-dimethylphenoxy)acetyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetohydrazide (PubChem CID 56573823) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is N'-[2-(3,4-dimethylphenoxy)acetyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetohydrazide.

Molecular Properties

Compound NameN'-[2-(3,4-dimethylphenoxy)acetyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetohydrazide
PubChem CID56573823
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC NameN'-[2-(3,4-dimethylphenoxy)acetyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetohydrazide
SMILESCc1ccc(OCC(=O)NNC(=O)C(c2ccccc2)N2CCS(=O)(=O)CC2)cc1C
InChIInChI=1S/C22H27N3O5S/c1-16-8-9-19(14-17(16)2)30-15-20(26)23-24-22(27)21(18-6-4-3-5-7-18)25-10-12-31(28,29)13-11-25/h3-9,14,21H,10-13,15H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyRPHXTRNXSWZHIE-UHFFFAOYSA-N
XLogP1.30
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-[2-(4-methylanilino)acetyl]-2-phenylacetohydrazide
CID 56574883
(2R)-N-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 94825159
(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-methylbutyl)-2-phenylacetamide
CID 95155180
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]-2-hydroxybenzohydrazide
CID 56506321
2-(3,4-dimethylphenoxy)-N-[2-(4-ethylpiperazin-1-yl)-2-phenylethyl]acetamide
CID 110302989
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-phenylacetamide
CID 56573315
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[3-(1-phenylethoxy)propyl]acetamide
CID 56515058
2-(3,4-dimethylphenoxy)-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]acetamide
CID 9148831
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-phenylbutyl)acetamide
CID 56516854
ethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate
CID 56516688
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-phenylacetamide
CID 56505076
N-[2-(dimethylamino)-1-phenylethyl]-2-(3,4-dimethylphenoxy)acetamide
CID 24504283

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dimethylphenoxy)acetyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetohydrazide?
The IUPAC name of N'-[2-(3,4-dimethylphenoxy)acetyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetohydrazide (CID 56573823) is N'-[2-(3,4-dimethylphenoxy)acetyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetohydrazide.
What is the SMILES notation for N'-[2-(3,4-dimethylphenoxy)acetyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetohydrazide?
The canonical SMILES for N'-[2-(3,4-dimethylphenoxy)acetyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetohydrazide is Cc1ccc(OCC(=O)NNC(=O)C(c2ccccc2)N2CCS(=O)(=O)CC2)cc1C.
What is the InChIKey of N'-[2-(3,4-dimethylphenoxy)acetyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetohydrazide?
The InChIKey is RPHXTRNXSWZHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-16-8-9-19(14-17(16)2)30-15-20(26)23-24-22(27)21(18-6-4-3-5-7-18)25-10-12-31(28,29)13-11-25/h3-9,14,21H,10-13,15H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N'-[2-(3,4-dimethylphenoxy)acetyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetohydrazide?
N'-[2-(3,4-dimethylphenoxy)acetyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetohydrazide has a molecular weight of 445.54 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dimethylphenoxy)acetyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetohydrazide is sourced from PubChem (CID 56573823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).