4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline

C20H22N5S+ — CID 59767419

IUPAC4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline
SMILESC[n+]1ccsc1/N=N/c1ccc(Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C20H21N5S/c1-24-14-15-26-20(24)23-22-18-6-4-16(5-7-18)21-17-8-10-19(11-9-17)25-12-2-3-13-25/h4-11,14-15H,2-3,12-13H2,1H3/p+1
InChIKeyWFFYGTDLVAMXQB-UHFFFAOYSA-O
MW364.50 g/mol
LogP5.33
Rot. Bonds5

About 4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline

4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline (PubChem CID 59767419) has the molecular formula C20H22N5S+ and a molecular weight of 364.50 g/mol. Its IUPAC name is 4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline.

Molecular Properties

Compound Name4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline
PubChem CID59767419
Molecular FormulaC20H22N5S+
Molecular Weight364.50 g/mol
Exact Mass364.16
IUPAC Name4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline
SMILESC[n+]1ccsc1/N=N/c1ccc(Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C20H21N5S/c1-24-14-15-26-20(24)23-22-18-6-4-16(5-7-18)21-17-8-10-19(11-9-17)25-12-2-3-13-25/h4-11,14-15H,2-3,12-13H2,1H3/p+1
InChIKeyWFFYGTDLVAMXQB-UHFFFAOYSA-O
XLogP5.33
TPSA43.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.50
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene chloride
CID 145088077
methyl sulfate;(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-piperidin-1-ylphenyl)diazene
CID 121366173
N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride
CID 130422087
carbanide;(3-ethyl-1,3-thiazol-3-ium-2-yl)-[4-[4-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
CID 159821817
[4-(azepan-1-yl)phenyl]-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)diazene
CID 121366194
phenyl-[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazene
CID 19011238
(4-butoxyphenyl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene
CID 91080593
zinc;bis(N,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride
CID 138400967
[4-(azepan-1-yl)phenyl]-(3-ethyl-5-methyl-1,3-thiazol-3-ium-2-yl)diazene
CID 121366193
4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid
CID 129101829
(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene
CID 121366200
3-methyl-N-(4-morpholin-4-ylphenyl)thiophen-2-amine
CID 174739915

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline?
The IUPAC name of 4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline (CID 59767419) is 4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline.
What is the SMILES notation for 4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline?
The canonical SMILES for 4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline is C[n+]1ccsc1/N=N/c1ccc(Nc2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of 4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline?
The InChIKey is WFFYGTDLVAMXQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N5S/c1-24-14-15-26-20(24)23-22-18-6-4-16(5-7-18)21-17-8-10-19(11-9-17)25-12-2-3-13-25/h4-11,14-15H,2-3,12-13H2,1H3/p+1.
What are the key properties of 4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline?
4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline has a molecular weight of 364.50 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline is sourced from PubChem (CID 59767419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).