3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(5-methylfuran-2-yl)methyl]propan-1-amine

C23H26N2O2S — CID 20633041

IUPAC3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(5-methylfuran-2-yl)methyl]propan-1-amine
SMILESCc1ccc(CNCCCN2c3ccccc3S(=O)c3ccc(C)c(C)c32)o1
InChIInChI=1S/C23H26N2O2S/c1-16-9-12-22-23(18(16)3)25(20-7-4-5-8-21(20)28(22)26)14-6-13-24-15-19-11-10-17(2)27-19/h4-5,7-12,24H,6,13-15H2,1-3H3
InChIKeyODJYXFFXRFCJGX-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.00
Rot. Bonds6

About 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(5-methylfuran-2-yl)methyl]propan-1-amine

3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(5-methylfuran-2-yl)methyl]propan-1-amine (PubChem CID 20633041) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(5-methylfuran-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(5-methylfuran-2-yl)methyl]propan-1-amine
PubChem CID20633041
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(5-methylfuran-2-yl)methyl]propan-1-amine
SMILESCc1ccc(CNCCCN2c3ccccc3S(=O)c3ccc(C)c(C)c32)o1
InChIInChI=1S/C23H26N2O2S/c1-16-9-12-22-23(18(16)3)25(20-7-4-5-8-21(20)28(22)26)14-6-13-24-15-19-11-10-17(2)27-19/h4-5,7-12,24H,6,13-15H2,1-3H3
InChIKeyODJYXFFXRFCJGX-UHFFFAOYSA-N
XLogP5.00
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(5-methylfuran-2-yl)methyl]propan-1-amine?
The IUPAC name of 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(5-methylfuran-2-yl)methyl]propan-1-amine (CID 20633041) is 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(5-methylfuran-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(5-methylfuran-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(5-methylfuran-2-yl)methyl]propan-1-amine is Cc1ccc(CNCCCN2c3ccccc3S(=O)c3ccc(C)c(C)c32)o1.
What is the InChIKey of 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(5-methylfuran-2-yl)methyl]propan-1-amine?
The InChIKey is ODJYXFFXRFCJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-16-9-12-22-23(18(16)3)25(20-7-4-5-8-21(20)28(22)26)14-6-13-24-15-19-11-10-17(2)27-19/h4-5,7-12,24H,6,13-15H2,1-3H3.
What are the key properties of 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(5-methylfuran-2-yl)methyl]propan-1-amine?
3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(5-methylfuran-2-yl)methyl]propan-1-amine has a molecular weight of 394.54 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(5-methylfuran-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 20633041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).