2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile

C29H38ClN7OS — CID 135356066

IUPAC2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)/N=N/C(C)(C)C#N.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C21H26ClN3OS.C8H12N4/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26;1-7(2,5-9)11-12-8(3,4)6-10/h1-2,4-7,16,26H,3,8-15H2;1-4H3/b;12-11+
InChIKeyVPAAEEXOIDULIV-VPALRPFQSA-N
MW568.19 g/mol
LogP5.99
Rot. Bonds8

About 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile

2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile (PubChem CID 135356066) has the molecular formula C29H38ClN7OS and a molecular weight of 568.19 g/mol. Its IUPAC name is 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile
PubChem CID135356066
Molecular FormulaC29H38ClN7OS
Molecular Weight568.19 g/mol
Exact Mass567.25
IUPAC Name2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)/N=N/C(C)(C)C#N.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C21H26ClN3OS.C8H12N4/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26;1-7(2,5-9)11-12-8(3,4)6-10/h1-2,4-7,16,26H,3,8-15H2;1-4H3/b;12-11+
InChIKeyVPAAEEXOIDULIV-VPALRPFQSA-N
XLogP5.99
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.19
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile?
The IUPAC name of 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile (CID 135356066) is 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile is CC(C)(C#N)/N=N/C(C)(C)C#N.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile?
The InChIKey is VPAAEEXOIDULIV-VPALRPFQSA-N. The full InChI is InChI=1S/C21H26ClN3OS.C8H12N4/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26;1-7(2,5-9)11-12-8(3,4)6-10/h1-2,4-7,16,26H,3,8-15H2;1-4H3/b;12-11+.
What are the key properties of 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile?
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile has a molecular weight of 568.19 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile is sourced from PubChem (CID 135356066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).