2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide

C25H27FN4O2S — CID 42780388

IUPAC2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
SMILESCOCCNC(=O)c1csc(CN(CCc2c[nH]c3ccccc23)Cc2ccccc2F)n1
InChIInChI=1S/C25H27FN4O2S/c1-32-13-11-27-25(31)23-17-33-24(29-23)16-30(15-19-6-2-4-8-21(19)26)12-10-18-14-28-22-9-5-3-7-20(18)22/h2-9,14,17,28H,10-13,15-16H2,1H3,(H,27,31)
InChIKeyZBUXGWDYQVEXIR-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.38
Rot. Bonds11

About 2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide

2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide (PubChem CID 42780388) has the molecular formula C25H27FN4O2S and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
PubChem CID42780388
Molecular FormulaC25H27FN4O2S
Molecular Weight466.58 g/mol
Exact Mass466.18
IUPAC Name2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
SMILESCOCCNC(=O)c1csc(CN(CCc2c[nH]c3ccccc23)Cc2ccccc2F)n1
InChIInChI=1S/C25H27FN4O2S/c1-32-13-11-27-25(31)23-17-33-24(29-23)16-30(15-19-6-2-4-8-21(19)26)12-10-18-14-28-22-9-5-3-7-20(18)22/h2-9,14,17,28H,10-13,15-16H2,1H3,(H,27,31)
InChIKeyZBUXGWDYQVEXIR-UHFFFAOYSA-N
XLogP4.38
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(4-methyl-1,3-thiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 168268899
1-(4-fluoro-1H-indol-3-yl)-2-[4-(2-methylthiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 506353
piperazine, 1-[2-(4-fluoro-1H-indol-3-yl)-1,2-dioxoethyl]-4-(4-thiazolylcarbonyl)-
CID 506354
2-(1H-indol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 25095485
(S)-N-(1,8-dioxo-1-(2-(2-phenyl-1H-indol-3-yl)ethylamino)nonan-2-yl)thiazole-5-carboxamide
CID 44418042
ITE-CONHMe
CID 118656024
Bacillamide C
CID 24178996
N-{(E)-1-[2-(1H-Indol-3-yl)-ethylcarbamoyl]-2-thiophen-2-yl-vinyl}-benzamide
CID 1568295
N-[1-(4-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 4963385
N-(2-(1H-indol-3-yl)ethyl)-2-(phenylamino)thiazole-4-carboxamide
CID 44069541
2-(diaminomethylideneamino)ethyl 4-(1H-indol-3-yl)-1,3-thiazole-2-carboxylate
CID 44324853
4-(diaminomethylideneamino)butyl 4-(1H-indol-3-yl)-1,3-thiazole-2-carboxylate
CID 44324899

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide (CID 42780388) is 2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide is COCCNC(=O)c1csc(CN(CCc2c[nH]c3ccccc23)Cc2ccccc2F)n1.
What is the InChIKey of 2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZBUXGWDYQVEXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2S/c1-32-13-11-27-25(31)23-17-33-24(29-23)16-30(15-19-6-2-4-8-21(19)26)12-10-18-14-28-22-9-5-3-7-20(18)22/h2-9,14,17,28H,10-13,15-16H2,1H3,(H,27,31).
What are the key properties of 2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?
2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 466.58 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42780388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).