2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(methylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine

C25H29N3O3S2 — CID 18334440

IUPAC2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(methylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine
SMILESCSOONCc1ccccc1CNCCN1c2ccccc2S(=O)c2ccc(C)c(C)c21
InChIInChI=1S/C25H29N3O3S2/c1-18-12-13-24-25(19(18)2)28(22-10-6-7-11-23(22)33(24)29)15-14-26-16-20-8-4-5-9-21(20)17-27-30-31-32-3/h4-13,26-27H,14-17H2,1-3H3
InChIKeyVPHSRGXHSOQVQD-UHFFFAOYSA-N
MW483.66 g/mol
LogP4.94
Rot. Bonds10

About 2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(methylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine

2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(methylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine (PubChem CID 18334440) has the molecular formula C25H29N3O3S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(methylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(methylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine
PubChem CID18334440
Molecular FormulaC25H29N3O3S2
Molecular Weight483.66 g/mol
Exact Mass483.17
IUPAC Name2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(methylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine
SMILESCSOONCc1ccccc1CNCCN1c2ccccc2S(=O)c2ccc(C)c(C)c21
InChIInChI=1S/C25H29N3O3S2/c1-18-12-13-24-25(19(18)2)28(22-10-6-7-11-23(22)33(24)29)15-14-26-16-20-8-4-5-9-21(20)17-27-30-31-32-3/h4-13,26-27H,14-17H2,1-3H3
InChIKeyVPHSRGXHSOQVQD-UHFFFAOYSA-N
XLogP4.94
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(methylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine with MolForge

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Related Compounds

10-Ethyl-6,7-benzophenothiazine-5-oxide
CID 615566
10-n-Propyl-6,7-benzo-phenothiazine-5-oxide
CID 615576
Benzo[a]phenothiazinone
CID 85596354
2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(trifluoromethylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine
CID 18334441
3-(7-Fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine
CID 18334565
N-benzyl-3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine
CID 18334635
3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 20633052
3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-(2-phenylethyl)propan-1-amine
CID 20633053
N-[[2-[[[difluoromethylidene(fluoro)-lambda4-sulfanyl]peroxyamino]methyl]phenyl]methyl]-2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethanamine
CID 20715058
N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide
CID 139795070
N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-fluorobenzenesulfonamide
CID 139795073
2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(trifluoromethylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine;methane
CID 157177185

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(methylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine?
The IUPAC name of 2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(methylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine (CID 18334440) is 2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(methylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for 2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(methylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for 2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(methylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine is CSOONCc1ccccc1CNCCN1c2ccccc2S(=O)c2ccc(C)c(C)c21.
What is the InChIKey of 2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(methylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine?
The InChIKey is VPHSRGXHSOQVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S2/c1-18-12-13-24-25(19(18)2)28(22-10-6-7-11-23(22)33(24)29)15-14-26-16-20-8-4-5-9-21(20)17-27-30-31-32-3/h4-13,26-27H,14-17H2,1-3H3.
What are the key properties of 2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(methylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine?
2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(methylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine has a molecular weight of 483.66 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(methylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 18334440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).