10-hexadecylphenothiazine-3-carboxamide

C29H42N2OS — CID 102483865

IUPAC10-hexadecylphenothiazine-3-carboxamide
SMILESCCCCCCCCCCCCCCCCN1c2ccccc2Sc2cc(C(N)=O)ccc21
InChIInChI=1S/C29H42N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-31-25-18-15-16-19-27(25)33-28-23-24(29(30)32)20-21-26(28)31/h15-16,18-21,23H,2-14,17,22H2,1H3,(H2,30,32)
InChIKeyRCOVWISOZMDKRR-UHFFFAOYSA-N
MW466.74 g/mol
LogP8.87
Rot. Bonds16

About 10-hexadecylphenothiazine-3-carboxamide

10-hexadecylphenothiazine-3-carboxamide (PubChem CID 102483865) has the molecular formula C29H42N2OS and a molecular weight of 466.74 g/mol. Its IUPAC name is 10-hexadecylphenothiazine-3-carboxamide.

Molecular Properties

Compound Name10-hexadecylphenothiazine-3-carboxamide
PubChem CID102483865
Molecular FormulaC29H42N2OS
Molecular Weight466.74 g/mol
Exact Mass466.30
IUPAC Name10-hexadecylphenothiazine-3-carboxamide
SMILESCCCCCCCCCCCCCCCCN1c2ccccc2Sc2cc(C(N)=O)ccc21
InChIInChI=1S/C29H42N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-31-25-18-15-16-19-27(25)33-28-23-24(29(30)32)20-21-26(28)31/h15-16,18-21,23H,2-14,17,22H2,1H3,(H2,30,32)
InChIKeyRCOVWISOZMDKRR-UHFFFAOYSA-N
XLogP8.87
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.74
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325
10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine
CID 50917885
3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine
CID 132515128
10-butylphenothiazine;propane
CID 177020956
3-bromo-10-butylphenothiazine
CID 118645925
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
3,7-dimethyl-10-octadecylphenothiazine
CID 135023420
10-(3-piperazin-1-ylpropyl)phenothiazine-2-carboxamide
CID 25008399
2-[5-[1-(10-ethylphenothiazin-3-yl)heptylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 59538347
10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine
CID 102337094
1-bromo-10-dodecylphenothiazine
CID 175144859
3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine
CID 101498833

Frequently Asked Questions

What is the IUPAC name of 10-hexadecylphenothiazine-3-carboxamide?
The IUPAC name of 10-hexadecylphenothiazine-3-carboxamide (CID 102483865) is 10-hexadecylphenothiazine-3-carboxamide.
What is the SMILES notation for 10-hexadecylphenothiazine-3-carboxamide?
The canonical SMILES for 10-hexadecylphenothiazine-3-carboxamide is CCCCCCCCCCCCCCCCN1c2ccccc2Sc2cc(C(N)=O)ccc21.
What is the InChIKey of 10-hexadecylphenothiazine-3-carboxamide?
The InChIKey is RCOVWISOZMDKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-31-25-18-15-16-19-27(25)33-28-23-24(29(30)32)20-21-26(28)31/h15-16,18-21,23H,2-14,17,22H2,1H3,(H2,30,32).
What are the key properties of 10-hexadecylphenothiazine-3-carboxamide?
10-hexadecylphenothiazine-3-carboxamide has a molecular weight of 466.74 g/mol, XLogP of 8.87, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hexadecylphenothiazine-3-carboxamide is sourced from PubChem (CID 102483865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).