N-benzyl-3-[1,2-dimethyl-6-(2-methylperoxyethyl)-5-oxophenothiazin-10-yl]propan-1-amine

C27H32N2O3S — CID 20715059

IUPACN-benzyl-3-[1,2-dimethyl-6-(2-methylperoxyethyl)-5-oxophenothiazin-10-yl]propan-1-amine
SMILESCOOCCc1cccc2c1S(=O)c1ccc(C)c(C)c1N2CCCNCc1ccccc1
InChIInChI=1S/C27H32N2O3S/c1-20-13-14-25-26(21(20)2)29(17-8-16-28-19-22-9-5-4-6-10-22)24-12-7-11-23(15-18-32-31-3)27(24)33(25)30/h4-7,9-14,28H,8,15-19H2,1-3H3
InChIKeyQGFCVMLEDDSGPG-UHFFFAOYSA-N
MW464.63 g/mol
LogP5.22
Rot. Bonds10

About N-benzyl-3-[1,2-dimethyl-6-(2-methylperoxyethyl)-5-oxophenothiazin-10-yl]propan-1-amine

N-benzyl-3-[1,2-dimethyl-6-(2-methylperoxyethyl)-5-oxophenothiazin-10-yl]propan-1-amine (PubChem CID 20715059) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is N-benzyl-3-[1,2-dimethyl-6-(2-methylperoxyethyl)-5-oxophenothiazin-10-yl]propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[1,2-dimethyl-6-(2-methylperoxyethyl)-5-oxophenothiazin-10-yl]propan-1-amine
PubChem CID20715059
Molecular FormulaC27H32N2O3S
Molecular Weight464.63 g/mol
Exact Mass464.21
IUPAC NameN-benzyl-3-[1,2-dimethyl-6-(2-methylperoxyethyl)-5-oxophenothiazin-10-yl]propan-1-amine
SMILESCOOCCc1cccc2c1S(=O)c1ccc(C)c(C)c1N2CCCNCc1ccccc1
InChIInChI=1S/C27H32N2O3S/c1-20-13-14-25-26(21(20)2)29(17-8-16-28-19-22-9-5-4-6-10-22)24-12-7-11-23(15-18-32-31-3)27(24)33(25)30/h4-7,9-14,28H,8,15-19H2,1-3H3
InChIKeyQGFCVMLEDDSGPG-UHFFFAOYSA-N
XLogP5.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

methyl 10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazine-4-carboxylate
CID 18334608
N-benzyl-3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine
CID 12052197
N-benzyl-3-(6,7-dimethyl-10-oxo-2-propoxypyrido[2,3-b][1,4]benzothiazin-5-yl)propan-1-amine
CID 18510510
N-benzyl-3-(1,2-dimethyl-5,5-dioxophenothiazin-10-yl)propan-1-amine
CID 18334625
3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(5-methylfuran-2-yl)methyl]propan-1-amine
CID 20633041
3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[3-methoxy-5-(2-methylprop-1-enyl)thiophen-2-yl]methyl]propan-1-amine
CID 20715052
2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(methylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine
CID 18334440
2-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]isoindole-1,3-dione
CID 12052205
2-[benzyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]ethane-1,1-diol
CID 20715049
N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-fluorobenzenesulfonamide
CID 139795073
N-benzyl-3-(2-methylphenyl)propan-1-amine
CID 62047692
1,2-dimethyl-10-(3-piperidin-1-ylpropyl)phenothiazine 5-oxide
CID 18334407

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[1,2-dimethyl-6-(2-methylperoxyethyl)-5-oxophenothiazin-10-yl]propan-1-amine?
The IUPAC name of N-benzyl-3-[1,2-dimethyl-6-(2-methylperoxyethyl)-5-oxophenothiazin-10-yl]propan-1-amine (CID 20715059) is N-benzyl-3-[1,2-dimethyl-6-(2-methylperoxyethyl)-5-oxophenothiazin-10-yl]propan-1-amine.
What is the SMILES notation for N-benzyl-3-[1,2-dimethyl-6-(2-methylperoxyethyl)-5-oxophenothiazin-10-yl]propan-1-amine?
The canonical SMILES for N-benzyl-3-[1,2-dimethyl-6-(2-methylperoxyethyl)-5-oxophenothiazin-10-yl]propan-1-amine is COOCCc1cccc2c1S(=O)c1ccc(C)c(C)c1N2CCCNCc1ccccc1.
What is the InChIKey of N-benzyl-3-[1,2-dimethyl-6-(2-methylperoxyethyl)-5-oxophenothiazin-10-yl]propan-1-amine?
The InChIKey is QGFCVMLEDDSGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-20-13-14-25-26(21(20)2)29(17-8-16-28-19-22-9-5-4-6-10-22)24-12-7-11-23(15-18-32-31-3)27(24)33(25)30/h4-7,9-14,28H,8,15-19H2,1-3H3.
What are the key properties of N-benzyl-3-[1,2-dimethyl-6-(2-methylperoxyethyl)-5-oxophenothiazin-10-yl]propan-1-amine?
N-benzyl-3-[1,2-dimethyl-6-(2-methylperoxyethyl)-5-oxophenothiazin-10-yl]propan-1-amine has a molecular weight of 464.63 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[1,2-dimethyl-6-(2-methylperoxyethyl)-5-oxophenothiazin-10-yl]propan-1-amine is sourced from PubChem (CID 20715059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).