10-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butyl]phenothiazine

C29H34N2S — CID 57034307

IUPAC10-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butyl]phenothiazine
SMILESCc1ccc(CC2CCN(CCCCN3c4ccccc4Sc4ccccc43)CC2)cc1
InChIInChI=1S/C29H34N2S/c1-23-12-14-24(15-13-23)22-25-16-20-30(21-17-25)18-6-7-19-31-26-8-2-4-10-28(26)32-29-11-5-3-9-27(29)31/h2-5,8-15,25H,6-7,16-22H2,1H3
InChIKeyFWTHEDZGFZKZKT-UHFFFAOYSA-N
MW442.67 g/mol
LogP7.33
Rot. Bonds7

About 10-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butyl]phenothiazine

10-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butyl]phenothiazine (PubChem CID 57034307) has the molecular formula C29H34N2S and a molecular weight of 442.67 g/mol. Its IUPAC name is 10-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butyl]phenothiazine.

Molecular Properties

Compound Name10-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butyl]phenothiazine
PubChem CID57034307
Molecular FormulaC29H34N2S
Molecular Weight442.67 g/mol
Exact Mass442.24
IUPAC Name10-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butyl]phenothiazine
SMILESCc1ccc(CC2CCN(CCCCN3c4ccccc4Sc4ccccc43)CC2)cc1
InChIInChI=1S/C29H34N2S/c1-23-12-14-24(15-13-23)22-25-16-20-30(21-17-25)18-6-7-19-31-26-8-2-4-10-28(26)32-29-11-5-3-9-27(29)31/h2-5,8-15,25H,6-7,16-22H2,1H3
InChIKeyFWTHEDZGFZKZKT-UHFFFAOYSA-N
XLogP7.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.67
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethanamine
CID 58080970
1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid
CID 50852383
4-[1-[4-(2-methylphenothiazin-10-yl)butyl]piperidin-4-yl]morpholine
CID 135264183
2-fluoro-10-[4-(4-methylpiperidin-1-yl)butyl]phenothiazine
CID 135251826
4-[1-[3-(3-methylphenothiazin-10-yl)propyl]piperidin-4-yl]morpholine
CID 135264198
2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
CID 67474879
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
2-chloro-10-[3-(4-methylpiperidin-1-yl)propyl]phenothiazine
CID 91189006
N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethyl]butanamide
CID 58080967
10-[(4-ethylpiperidin-1-yl)methyl]phenothiazine
CID 18718429
2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
CID 135251804
2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine
CID 135251836

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butyl]phenothiazine?
The IUPAC name of 10-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butyl]phenothiazine (CID 57034307) is 10-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butyl]phenothiazine.
What is the SMILES notation for 10-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butyl]phenothiazine?
The canonical SMILES for 10-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butyl]phenothiazine is Cc1ccc(CC2CCN(CCCCN3c4ccccc4Sc4ccccc43)CC2)cc1.
What is the InChIKey of 10-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butyl]phenothiazine?
The InChIKey is FWTHEDZGFZKZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2S/c1-23-12-14-24(15-13-23)22-25-16-20-30(21-17-25)18-6-7-19-31-26-8-2-4-10-28(26)32-29-11-5-3-9-27(29)31/h2-5,8-15,25H,6-7,16-22H2,1H3.
What are the key properties of 10-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butyl]phenothiazine?
10-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butyl]phenothiazine has a molecular weight of 442.67 g/mol, XLogP of 7.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butyl]phenothiazine is sourced from PubChem (CID 57034307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).