2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine

C25H32ClN3S — CID 135251804

IUPAC2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
SMILESClc1ccc2c(c1)N(CCCCN1CCC(N3CCCC3)CC1)c1ccccc1S2
InChIInChI=1S/C25H32ClN3S/c26-20-9-10-25-23(19-20)29(22-7-1-2-8-24(22)30-25)16-6-3-13-27-17-11-21(12-18-27)28-14-4-5-15-28/h1-2,7-10,19,21H,3-6,11-18H2
InChIKeyVBSIRPKETMNYPS-UHFFFAOYSA-N
MW442.07 g/mol
LogP6.28
Rot. Bonds6

About 2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine

2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine (PubChem CID 135251804) has the molecular formula C25H32ClN3S and a molecular weight of 442.07 g/mol. Its IUPAC name is 2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine.

Molecular Properties

Compound Name2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
PubChem CID135251804
Molecular FormulaC25H32ClN3S
Molecular Weight442.07 g/mol
Exact Mass441.20
IUPAC Name2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
SMILESClc1ccc2c(c1)N(CCCCN1CCC(N3CCCC3)CC1)c1ccccc1S2
InChIInChI=1S/C25H32ClN3S/c26-20-9-10-25-23(19-20)29(22-7-1-2-8-24(22)30-25)16-6-3-13-27-17-11-21(12-18-27)28-14-4-5-15-28/h1-2,7-10,19,21H,3-6,11-18H2
InChIKeyVBSIRPKETMNYPS-UHFFFAOYSA-N
XLogP6.28
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.07
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine
CID 135251810
2-methylsulfanyl-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
CID 135251866
1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
CID 23622737
2-chloro-10-[3-(4-methylpiperidin-1-yl)propyl]phenothiazine
CID 91189006
4-[1-[4-(2-methylphenothiazin-10-yl)butyl]piperidin-4-yl]morpholine
CID 135264183
10-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)hexyl]pyrido[3,2-b][1,4]benzothiazine
CID 127029435
2-chloro-10-(3-piperazin-1-ylpropyl)phenothiazine;hydrochloride
CID 178190515
2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine
CID 135251831
2-fluoro-10-[4-(4-methylpiperidin-1-yl)butyl]phenothiazine
CID 135251826
1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid
CID 50852383
bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
CID 173171590
7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(2-chlorophenothiazin-10-yl)heptan-1-one
CID 7000397

Frequently Asked Questions

What is the IUPAC name of 2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine?
The IUPAC name of 2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine (CID 135251804) is 2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine.
What is the SMILES notation for 2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine?
The canonical SMILES for 2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine is Clc1ccc2c(c1)N(CCCCN1CCC(N3CCCC3)CC1)c1ccccc1S2.
What is the InChIKey of 2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine?
The InChIKey is VBSIRPKETMNYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3S/c26-20-9-10-25-23(19-20)29(22-7-1-2-8-24(22)30-25)16-6-3-13-27-17-11-21(12-18-27)28-14-4-5-15-28/h1-2,7-10,19,21H,3-6,11-18H2.
What are the key properties of 2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine?
2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine has a molecular weight of 442.07 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine is sourced from PubChem (CID 135251804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).