10-[2-(4-benzylpiperazin-1-yl)propyl]phenothiazine

C26H29N3S — CID 3029936

IUPAC10-[2-(4-benzylpiperazin-1-yl)propyl]phenothiazine
SMILESCC(CN1c2ccccc2Sc2ccccc21)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H29N3S/c1-21(28-17-15-27(16-18-28)20-22-9-3-2-4-10-22)19-29-23-11-5-7-13-25(23)30-26-14-8-6-12-24(26)29/h2-14,21H,15-20H2,1H3
InChIKeyGGOQUIFETFDPCI-UHFFFAOYSA-N
MW415.61 g/mol
LogP5.50
Rot. Bonds5

About 10-[2-(4-benzylpiperazin-1-yl)propyl]phenothiazine

10-[2-(4-benzylpiperazin-1-yl)propyl]phenothiazine (PubChem CID 3029936) has the molecular formula C26H29N3S and a molecular weight of 415.61 g/mol. Its IUPAC name is 10-[2-(4-benzylpiperazin-1-yl)propyl]phenothiazine.

Molecular Properties

Compound Name10-[2-(4-benzylpiperazin-1-yl)propyl]phenothiazine
PubChem CID3029936
Molecular FormulaC26H29N3S
Molecular Weight415.61 g/mol
Exact Mass415.21
IUPAC Name10-[2-(4-benzylpiperazin-1-yl)propyl]phenothiazine
SMILESCC(CN1c2ccccc2Sc2ccccc21)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H29N3S/c1-21(28-17-15-27(16-18-28)20-22-9-3-2-4-10-22)19-29-23-11-5-7-13-25(23)30-26-14-8-6-12-24(26)29/h2-14,21H,15-20H2,1H3
InChIKeyGGOQUIFETFDPCI-UHFFFAOYSA-N
XLogP5.50
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.61
LogP ≤ 55.50
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 10-[2-(4-benzylpiperazin-1-yl)propyl]phenothiazine?
The IUPAC name of 10-[2-(4-benzylpiperazin-1-yl)propyl]phenothiazine (CID 3029936) is 10-[2-(4-benzylpiperazin-1-yl)propyl]phenothiazine.
What is the SMILES notation for 10-[2-(4-benzylpiperazin-1-yl)propyl]phenothiazine?
The canonical SMILES for 10-[2-(4-benzylpiperazin-1-yl)propyl]phenothiazine is CC(CN1c2ccccc2Sc2ccccc21)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 10-[2-(4-benzylpiperazin-1-yl)propyl]phenothiazine?
The InChIKey is GGOQUIFETFDPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3S/c1-21(28-17-15-27(16-18-28)20-22-9-3-2-4-10-22)19-29-23-11-5-7-13-25(23)30-26-14-8-6-12-24(26)29/h2-14,21H,15-20H2,1H3.
What are the key properties of 10-[2-(4-benzylpiperazin-1-yl)propyl]phenothiazine?
10-[2-(4-benzylpiperazin-1-yl)propyl]phenothiazine has a molecular weight of 415.61 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(4-benzylpiperazin-1-yl)propyl]phenothiazine is sourced from PubChem (CID 3029936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).