N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoyl]-4-(trifluoromethyl)benzohydrazide

C23H23F3N4O4S — CID 3811997

IUPACN'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoyl]-4-(trifluoromethyl)benzohydrazide
SMILESO=C(NNC(=O)C(Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23F3N4O4S/c24-23(25,26)17-7-5-15(6-8-17)21(31)28-29-22(32)20(30-9-11-35(33,34)12-10-30)13-16-14-27-19-4-2-1-3-18(16)19/h1-8,14,20,27H,9-13H2,(H,28,31)(H,29,32)
InChIKeyZRHBNQYWFMZGGK-UHFFFAOYSA-N
MW508.52 g/mol
LogP2.29
Rot. Bonds5

About N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoyl]-4-(trifluoromethyl)benzohydrazide

N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoyl]-4-(trifluoromethyl)benzohydrazide (PubChem CID 3811997) has the molecular formula C23H23F3N4O4S and a molecular weight of 508.52 g/mol. Its IUPAC name is N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoyl]-4-(trifluoromethyl)benzohydrazide.

Molecular Properties

Compound NameN'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoyl]-4-(trifluoromethyl)benzohydrazide
PubChem CID3811997
Molecular FormulaC23H23F3N4O4S
Molecular Weight508.52 g/mol
Exact Mass508.14
IUPAC NameN'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoyl]-4-(trifluoromethyl)benzohydrazide
SMILESO=C(NNC(=O)C(Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23F3N4O4S/c24-23(25,26)17-7-5-15(6-8-17)21(31)28-29-22(32)20(30-9-11-35(33,34)12-10-30)13-16-14-27-19-4-2-1-3-18(16)19/h1-8,14,20,27H,9-13H2,(H,28,31)(H,29,32)
InChIKeyZRHBNQYWFMZGGK-UHFFFAOYSA-N
XLogP2.29
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 40562409
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CID 40822722
N-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanamide
CID 3724529
3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 68812625
N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 112993932
[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
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(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
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CID 55650702
N'-[2-(1H-indol-3-yl)acetyl]-4-(2,2,2-trifluoroethoxymethyl)benzohydrazide
CID 18269145
N-[2-[4-(1H-indol-3-yl)butanoylamino]ethyl]-4-(trifluoromethyl)benzamide
CID 55545954
4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]benzamide
CID 155569054
3-[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
CID 10122615

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoyl]-4-(trifluoromethyl)benzohydrazide?
The IUPAC name of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoyl]-4-(trifluoromethyl)benzohydrazide (CID 3811997) is N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoyl]-4-(trifluoromethyl)benzohydrazide.
What is the SMILES notation for N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoyl]-4-(trifluoromethyl)benzohydrazide?
The canonical SMILES for N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoyl]-4-(trifluoromethyl)benzohydrazide is O=C(NNC(=O)C(Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoyl]-4-(trifluoromethyl)benzohydrazide?
The InChIKey is ZRHBNQYWFMZGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4S/c24-23(25,26)17-7-5-15(6-8-17)21(31)28-29-22(32)20(30-9-11-35(33,34)12-10-30)13-16-14-27-19-4-2-1-3-18(16)19/h1-8,14,20,27H,9-13H2,(H,28,31)(H,29,32).
What are the key properties of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoyl]-4-(trifluoromethyl)benzohydrazide?
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoyl]-4-(trifluoromethyl)benzohydrazide has a molecular weight of 508.52 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoyl]-4-(trifluoromethyl)benzohydrazide is sourced from PubChem (CID 3811997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).