(3E)-3-(2-chlorothioxanthen-9-ylidene)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine

C32H37ClN2OS — CID 44591135

IUPAC(3E)-3-(2-chlorothioxanthen-9-ylidene)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine
SMILESCN(CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C32H37ClN2OS/c1-34(24-25-12-15-27(16-13-25)36-22-8-21-35-19-5-2-6-20-35)18-7-10-28-29-9-3-4-11-31(29)37-32-17-14-26(33)23-30(28)32/h3-4,9-17,23H,2,5-8,18-22,24H2,1H3/b28-10+
InChIKeyDSRXHDAICZGTCK-ORBVJSQLSA-N
MW533.18 g/mol
LogP8.01
Rot. Bonds10

About (3E)-3-(2-chlorothioxanthen-9-ylidene)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine

(3E)-3-(2-chlorothioxanthen-9-ylidene)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine (PubChem CID 44591135) has the molecular formula C32H37ClN2OS and a molecular weight of 533.18 g/mol. Its IUPAC name is (3E)-3-(2-chlorothioxanthen-9-ylidene)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name(3E)-3-(2-chlorothioxanthen-9-ylidene)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine
PubChem CID44591135
Molecular FormulaC32H37ClN2OS
Molecular Weight533.18 g/mol
Exact Mass532.23
IUPAC Name(3E)-3-(2-chlorothioxanthen-9-ylidene)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine
SMILESCN(CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C32H37ClN2OS/c1-34(24-25-12-15-27(16-13-25)36-22-8-21-35-19-5-2-6-20-35)18-7-10-28-29-9-3-4-11-31(29)37-32-17-14-26(33)23-30(28)32/h3-4,9-17,23H,2,5-8,18-22,24H2,1H3/b28-10+
InChIKeyDSRXHDAICZGTCK-ORBVJSQLSA-N
XLogP8.01
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.18
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenothiazin-10-yl)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine
CID 44591134
methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride
CID 6446672
[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride
CID 53231551
2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride
CID 67461195
(3Z)-N,N-dimethyl-3-(2-piperidin-1-ylthioxanthen-9-ylidene)propan-1-amine
CID 1044000
(3Z)-3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 1229965
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
2-(azepan-1-yl)-N-benzyl-N-methylethanamine
CID 54806241
1-[2-[(17-chloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]piperidine;hydrochloride
CID 10184181
1-[3-(4-propylphenoxy)propyl]azepane
CID 91586553
(3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride
CID 53351519

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-chlorothioxanthen-9-ylidene)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of (3E)-3-(2-chlorothioxanthen-9-ylidene)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine (CID 44591135) is (3E)-3-(2-chlorothioxanthen-9-ylidene)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for (3E)-3-(2-chlorothioxanthen-9-ylidene)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for (3E)-3-(2-chlorothioxanthen-9-ylidene)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine is CN(CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of (3E)-3-(2-chlorothioxanthen-9-ylidene)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine?
The InChIKey is DSRXHDAICZGTCK-ORBVJSQLSA-N. The full InChI is InChI=1S/C32H37ClN2OS/c1-34(24-25-12-15-27(16-13-25)36-22-8-21-35-19-5-2-6-20-35)18-7-10-28-29-9-3-4-11-31(29)37-32-17-14-26(33)23-30(28)32/h3-4,9-17,23H,2,5-8,18-22,24H2,1H3/b28-10+.
What are the key properties of (3E)-3-(2-chlorothioxanthen-9-ylidene)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine?
(3E)-3-(2-chlorothioxanthen-9-ylidene)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine has a molecular weight of 533.18 g/mol, XLogP of 8.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-chlorothioxanthen-9-ylidene)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 44591135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).