(4-chlorophenyl)-[1-(3-phenothiazin-10-ylpropyl)piperidin-2-yl]methanone

C27H27ClN2OS — CID 21438253

IUPAC(4-chlorophenyl)-[1-(3-phenothiazin-10-ylpropyl)piperidin-2-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)C1CCCCN1CCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C27H27ClN2OS/c28-21-15-13-20(14-16-21)27(31)24-10-5-6-17-29(24)18-7-19-30-22-8-1-3-11-25(22)32-26-12-4-2-9-23(26)30/h1-4,8-9,11-16,24H,5-7,10,17-19H2
InChIKeyJDMFWGVQKGZLKN-UHFFFAOYSA-N
MW463.05 g/mol
LogP7.07
Rot. Bonds6

About (4-chlorophenyl)-[1-(3-phenothiazin-10-ylpropyl)piperidin-2-yl]methanone

(4-chlorophenyl)-[1-(3-phenothiazin-10-ylpropyl)piperidin-2-yl]methanone (PubChem CID 21438253) has the molecular formula C27H27ClN2OS and a molecular weight of 463.05 g/mol. Its IUPAC name is (4-chlorophenyl)-[1-(3-phenothiazin-10-ylpropyl)piperidin-2-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[1-(3-phenothiazin-10-ylpropyl)piperidin-2-yl]methanone
PubChem CID21438253
Molecular FormulaC27H27ClN2OS
Molecular Weight463.05 g/mol
Exact Mass462.15
IUPAC Name(4-chlorophenyl)-[1-(3-phenothiazin-10-ylpropyl)piperidin-2-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)C1CCCCN1CCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C27H27ClN2OS/c28-21-15-13-20(14-16-21)27(31)24-10-5-6-17-29(24)18-7-19-30-22-8-1-3-11-25(22)32-26-12-4-2-9-23(26)30/h1-4,8-9,11-16,24H,5-7,10,17-19H2
InChIKeyJDMFWGVQKGZLKN-UHFFFAOYSA-N
XLogP7.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.05
LogP ≤ 57.07
H-Bond Donors ≤ 50
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 (4-chlorophenyl)-[1-(3-phenothiazin-10-ylpropyl)piperidin-2-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[1-(3-phenothiazin-10-ylpropyl)piperidin-2-yl]methanone (CID 21438253) is (4-chlorophenyl)-[1-(3-phenothiazin-10-ylpropyl)piperidin-2-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[1-(3-phenothiazin-10-ylpropyl)piperidin-2-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[1-(3-phenothiazin-10-ylpropyl)piperidin-2-yl]methanone is O=C(c1ccc(Cl)cc1)C1CCCCN1CCCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of (4-chlorophenyl)-[1-(3-phenothiazin-10-ylpropyl)piperidin-2-yl]methanone?
The InChIKey is JDMFWGVQKGZLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2OS/c28-21-15-13-20(14-16-21)27(31)24-10-5-6-17-29(24)18-7-19-30-22-8-1-3-11-25(22)32-26-12-4-2-9-23(26)30/h1-4,8-9,11-16,24H,5-7,10,17-19H2.
What are the key properties of (4-chlorophenyl)-[1-(3-phenothiazin-10-ylpropyl)piperidin-2-yl]methanone?
(4-chlorophenyl)-[1-(3-phenothiazin-10-ylpropyl)piperidin-2-yl]methanone has a molecular weight of 463.05 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[1-(3-phenothiazin-10-ylpropyl)piperidin-2-yl]methanone is sourced from PubChem (CID 21438253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).