1-(4-methylpiperidin-1-yl)-3-phenothiazin-10-ylpropan-2-ol

C21H26N2OS — CID 2896762

IUPAC1-(4-methylpiperidin-1-yl)-3-phenothiazin-10-ylpropan-2-ol
SMILESCC1CCN(CC(O)CN2c3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H26N2OS/c1-16-10-12-22(13-11-16)14-17(24)15-23-18-6-2-4-8-20(18)25-21-9-5-3-7-19(21)23/h2-9,16-17,24H,10-15H2,1H3
InChIKeyVDTHHHLGCXKCAO-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.38
Rot. Bonds4

About 1-(4-methylpiperidin-1-yl)-3-phenothiazin-10-ylpropan-2-ol

1-(4-methylpiperidin-1-yl)-3-phenothiazin-10-ylpropan-2-ol (PubChem CID 2896762) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-3-phenothiazin-10-ylpropan-2-ol.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-3-phenothiazin-10-ylpropan-2-ol
PubChem CID2896762
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name1-(4-methylpiperidin-1-yl)-3-phenothiazin-10-ylpropan-2-ol
SMILESCC1CCN(CC(O)CN2c3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H26N2OS/c1-16-10-12-22(13-11-16)14-17(24)15-23-18-6-2-4-8-20(18)25-21-9-5-3-7-19(21)23/h2-9,16-17,24H,10-15H2,1H3
InChIKeyVDTHHHLGCXKCAO-UHFFFAOYSA-N
XLogP4.38
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-3-phenothiazin-10-ylpropan-2-ol?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-3-phenothiazin-10-ylpropan-2-ol (CID 2896762) is 1-(4-methylpiperidin-1-yl)-3-phenothiazin-10-ylpropan-2-ol.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-3-phenothiazin-10-ylpropan-2-ol?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-3-phenothiazin-10-ylpropan-2-ol is CC1CCN(CC(O)CN2c3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-3-phenothiazin-10-ylpropan-2-ol?
The InChIKey is VDTHHHLGCXKCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-16-10-12-22(13-11-16)14-17(24)15-23-18-6-2-4-8-20(18)25-21-9-5-3-7-19(21)23/h2-9,16-17,24H,10-15H2,1H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)-3-phenothiazin-10-ylpropan-2-ol?
1-(4-methylpiperidin-1-yl)-3-phenothiazin-10-ylpropan-2-ol has a molecular weight of 354.52 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-3-phenothiazin-10-ylpropan-2-ol is sourced from PubChem (CID 2896762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).