5-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpentan-1-amine

C35H47ClN4O2S — CID 13338454

IUPAC5-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpentan-1-amine
SMILESCC(C)NCCCCCOc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1
InChIInChI=1S/C35H47ClN4O2S/c1-28(2)37-17-6-3-7-25-41-30-12-14-31(15-13-30)42-26-24-39-22-20-38(21-23-39)18-8-19-40-32-9-4-5-10-34(32)43-35-16-11-29(36)27-33(35)40/h4-5,9-16,27-28,37H,3,6-8,17-26H2,1-2H3
InChIKeyGFJVWOCMEMSFRV-UHFFFAOYSA-N
MW623.31 g/mol
LogP7.58
Rot. Bonds16

About 5-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpentan-1-amine

5-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpentan-1-amine (PubChem CID 13338454) has the molecular formula C35H47ClN4O2S and a molecular weight of 623.31 g/mol. Its IUPAC name is 5-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpentan-1-amine.

Molecular Properties

Compound Name5-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpentan-1-amine
PubChem CID13338454
Molecular FormulaC35H47ClN4O2S
Molecular Weight623.31 g/mol
Exact Mass622.31
IUPAC Name5-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpentan-1-amine
SMILESCC(C)NCCCCCOc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1
InChIInChI=1S/C35H47ClN4O2S/c1-28(2)37-17-6-3-7-25-41-30-12-14-31(15-13-30)42-26-24-39-22-20-38(21-23-39)18-8-19-40-32-9-4-5-10-34(32)43-35-16-11-29(36)27-33(35)40/h4-5,9-16,27-28,37H,3,6-8,17-26H2,1-2H3
InChIKeyGFJVWOCMEMSFRV-UHFFFAOYSA-N
XLogP7.58
TPSA40.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.31
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpentan-1-amine?
The IUPAC name of 5-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpentan-1-amine (CID 13338454) is 5-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpentan-1-amine.
What is the SMILES notation for 5-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpentan-1-amine?
The canonical SMILES for 5-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpentan-1-amine is CC(C)NCCCCCOc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1.
What is the InChIKey of 5-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpentan-1-amine?
The InChIKey is GFJVWOCMEMSFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47ClN4O2S/c1-28(2)37-17-6-3-7-25-41-30-12-14-31(15-13-30)42-26-24-39-22-20-38(21-23-39)18-8-19-40-32-9-4-5-10-34(32)43-35-16-11-29(36)27-33(35)40/h4-5,9-16,27-28,37H,3,6-8,17-26H2,1-2H3.
What are the key properties of 5-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpentan-1-amine?
5-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpentan-1-amine has a molecular weight of 623.31 g/mol, XLogP of 7.58, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpentan-1-amine is sourced from PubChem (CID 13338454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).