10-[4-[4-(1-methylpyrrolidin-2-yl)phenoxy]butyl]phenothiazine

C27H30N2OS — CID 102217119

IUPAC10-[4-[4-(1-methylpyrrolidin-2-yl)phenoxy]butyl]phenothiazine
SMILESCN1CCCC1c1ccc(OCCCCN2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C27H30N2OS/c1-28-18-8-11-23(28)21-14-16-22(17-15-21)30-20-7-6-19-29-24-9-2-4-12-26(24)31-27-13-5-3-10-25(27)29/h2-5,9-10,12-17,23H,6-8,11,18-20H2,1H3
InChIKeyRPIMTAJDXPUONS-UHFFFAOYSA-N
MW430.62 g/mol
LogP6.92
Rot. Bonds7

About 10-[4-[4-(1-methylpyrrolidin-2-yl)phenoxy]butyl]phenothiazine

10-[4-[4-(1-methylpyrrolidin-2-yl)phenoxy]butyl]phenothiazine (PubChem CID 102217119) has the molecular formula C27H30N2OS and a molecular weight of 430.62 g/mol. Its IUPAC name is 10-[4-[4-(1-methylpyrrolidin-2-yl)phenoxy]butyl]phenothiazine.

Molecular Properties

Compound Name10-[4-[4-(1-methylpyrrolidin-2-yl)phenoxy]butyl]phenothiazine
PubChem CID102217119
Molecular FormulaC27H30N2OS
Molecular Weight430.62 g/mol
Exact Mass430.21
IUPAC Name10-[4-[4-(1-methylpyrrolidin-2-yl)phenoxy]butyl]phenothiazine
SMILESCN1CCCC1c1ccc(OCCCCN2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C27H30N2OS/c1-28-18-8-11-23(28)21-14-16-22(17-15-21)30-20-7-6-19-29-24-9-2-4-12-26(24)31-27-13-5-3-10-25(27)29/h2-5,9-10,12-17,23H,6-8,11,18-20H2,1H3
InChIKeyRPIMTAJDXPUONS-UHFFFAOYSA-N
XLogP6.92
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 56.92
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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Related Compounds

10-[[4-[4-[[4-(1-methylpyrrolidin-2-yl)phenoxy]methyl]phenyl]phenyl]methyl]phenothiazine
CID 102383908
2-(4-butoxyphenyl)-1-methylpyrrolidine;methane
CID 159295840
(2S)-2-(4-methoxyphenyl)-1-methylpyrrolidine
CID 92850085
2-methoxy-10-[2-[(2S)-1-methylpiperidin-2-yl]ethyl]phenothiazine
CID 53298655
2-[4-(4-methoxyphenoxy)phenyl]-1-methylpyrrolidine
CID 54238454
2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine
CID 135251836
2-fluoro-10-[4-(4-methylpiperidin-1-yl)butyl]phenothiazine
CID 135251826
10-butylphenothiazine;propane
CID 177020956
10-(4-bromobutyl)phenothiazine
CID 14549797
bis((Z)-but-2-enedioic acid);3-butoxy-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine
CID 25111329
1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid
CID 50852383
3-(2-chlorophenothiazin-10-yl)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine
CID 44591134

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-(1-methylpyrrolidin-2-yl)phenoxy]butyl]phenothiazine?
The IUPAC name of 10-[4-[4-(1-methylpyrrolidin-2-yl)phenoxy]butyl]phenothiazine (CID 102217119) is 10-[4-[4-(1-methylpyrrolidin-2-yl)phenoxy]butyl]phenothiazine.
What is the SMILES notation for 10-[4-[4-(1-methylpyrrolidin-2-yl)phenoxy]butyl]phenothiazine?
The canonical SMILES for 10-[4-[4-(1-methylpyrrolidin-2-yl)phenoxy]butyl]phenothiazine is CN1CCCC1c1ccc(OCCCCN2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 10-[4-[4-(1-methylpyrrolidin-2-yl)phenoxy]butyl]phenothiazine?
The InChIKey is RPIMTAJDXPUONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2OS/c1-28-18-8-11-23(28)21-14-16-22(17-15-21)30-20-7-6-19-29-24-9-2-4-12-26(24)31-27-13-5-3-10-25(27)29/h2-5,9-10,12-17,23H,6-8,11,18-20H2,1H3.
What are the key properties of 10-[4-[4-(1-methylpyrrolidin-2-yl)phenoxy]butyl]phenothiazine?
10-[4-[4-(1-methylpyrrolidin-2-yl)phenoxy]butyl]phenothiazine has a molecular weight of 430.62 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4-(1-methylpyrrolidin-2-yl)phenoxy]butyl]phenothiazine is sourced from PubChem (CID 102217119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).