10-[4-(4-benzhydrylpiperazin-1-yl)butyl]phenothiazine

C33H35N3S — CID 25110870

IUPAC10-[4-(4-benzhydrylpiperazin-1-yl)butyl]phenothiazine
SMILESc1ccc(C(c2ccccc2)N2CCN(CCCCN3c4ccccc4Sc4ccccc43)CC2)cc1
InChIInChI=1S/C33H35N3S/c1-3-13-27(14-4-1)33(28-15-5-2-6-16-28)35-25-23-34(24-26-35)21-11-12-22-36-29-17-7-9-19-31(29)37-32-20-10-8-18-30(32)36/h1-10,13-20,33H,11-12,21-26H2
InChIKeyBQVWPNBTEMBMTG-UHFFFAOYSA-N
MW505.73 g/mol
LogP7.48
Rot. Bonds8

About 10-[4-(4-benzhydrylpiperazin-1-yl)butyl]phenothiazine

10-[4-(4-benzhydrylpiperazin-1-yl)butyl]phenothiazine (PubChem CID 25110870) has the molecular formula C33H35N3S and a molecular weight of 505.73 g/mol. Its IUPAC name is 10-[4-(4-benzhydrylpiperazin-1-yl)butyl]phenothiazine.

Molecular Properties

Compound Name10-[4-(4-benzhydrylpiperazin-1-yl)butyl]phenothiazine
PubChem CID25110870
Molecular FormulaC33H35N3S
Molecular Weight505.73 g/mol
Exact Mass505.26
IUPAC Name10-[4-(4-benzhydrylpiperazin-1-yl)butyl]phenothiazine
SMILESc1ccc(C(c2ccccc2)N2CCN(CCCCN3c4ccccc4Sc4ccccc43)CC2)cc1
InChIInChI=1S/C33H35N3S/c1-3-13-27(14-4-1)33(28-15-5-2-6-16-28)35-25-23-34(24-26-35)21-11-12-22-36-29-17-7-9-19-31(29)37-32-20-10-8-18-30(32)36/h1-10,13-20,33H,11-12,21-26H2
InChIKeyBQVWPNBTEMBMTG-UHFFFAOYSA-N
XLogP7.48
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.73
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[4-(4-benzhydrylpiperazin-1-yl)butyl]phenothiazine?
The IUPAC name of 10-[4-(4-benzhydrylpiperazin-1-yl)butyl]phenothiazine (CID 25110870) is 10-[4-(4-benzhydrylpiperazin-1-yl)butyl]phenothiazine.
What is the SMILES notation for 10-[4-(4-benzhydrylpiperazin-1-yl)butyl]phenothiazine?
The canonical SMILES for 10-[4-(4-benzhydrylpiperazin-1-yl)butyl]phenothiazine is c1ccc(C(c2ccccc2)N2CCN(CCCCN3c4ccccc4Sc4ccccc43)CC2)cc1.
What is the InChIKey of 10-[4-(4-benzhydrylpiperazin-1-yl)butyl]phenothiazine?
The InChIKey is BQVWPNBTEMBMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3S/c1-3-13-27(14-4-1)33(28-15-5-2-6-16-28)35-25-23-34(24-26-35)21-11-12-22-36-29-17-7-9-19-31(29)37-32-20-10-8-18-30(32)36/h1-10,13-20,33H,11-12,21-26H2.
What are the key properties of 10-[4-(4-benzhydrylpiperazin-1-yl)butyl]phenothiazine?
10-[4-(4-benzhydrylpiperazin-1-yl)butyl]phenothiazine has a molecular weight of 505.73 g/mol, XLogP of 7.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(4-benzhydrylpiperazin-1-yl)butyl]phenothiazine is sourced from PubChem (CID 25110870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).