7-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]heptanoic acid

C18H21FN2O3S — CID 119227175

IUPAC7-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Cc1csc(-c2cccc(F)c2)n1
InChIInChI=1S/C18H21FN2O3S/c19-14-7-5-6-13(10-14)18-21-15(12-25-18)11-16(22)20-9-4-2-1-3-8-17(23)24/h5-7,10,12H,1-4,8-9,11H2,(H,20,22)(H,23,24)
InChIKeyJQGNVWKIYOBINF-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.64
Rot. Bonds10

About 7-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]heptanoic acid

7-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]heptanoic acid (PubChem CID 119227175) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is 7-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]heptanoic acid
PubChem CID119227175
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC Name7-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Cc1csc(-c2cccc(F)c2)n1
InChIInChI=1S/C18H21FN2O3S/c19-14-7-5-6-13(10-14)18-21-15(12-25-18)11-16(22)20-9-4-2-1-3-8-17(23)24/h5-7,10,12H,1-4,8-9,11H2,(H,20,22)(H,23,24)
InChIKeyJQGNVWKIYOBINF-UHFFFAOYSA-N
XLogP3.64
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-(2-hydroxyethyl)acetamide
CID 78823529
6-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]hexanoic acid
CID 45493291
4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 29135792
4-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 119170578
methyl 6-[[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]hexanoate
CID 31840507
N-cyclopentyl-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 26722000
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 78791822
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 34256999
1-[[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544926
N-cyclohexyl-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 17435272
2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 119223235
cis-(1S,3R)-3-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675846

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]heptanoic acid?
The IUPAC name of 7-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]heptanoic acid (CID 119227175) is 7-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]heptanoic acid?
The canonical SMILES for 7-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]heptanoic acid is O=C(O)CCCCCCNC(=O)Cc1csc(-c2cccc(F)c2)n1.
What is the InChIKey of 7-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]heptanoic acid?
The InChIKey is JQGNVWKIYOBINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c19-14-7-5-6-13(10-14)18-21-15(12-25-18)11-16(22)20-9-4-2-1-3-8-17(23)24/h5-7,10,12H,1-4,8-9,11H2,(H,20,22)(H,23,24).
What are the key properties of 7-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]heptanoic acid?
7-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]heptanoic acid has a molecular weight of 364.44 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]heptanoic acid is sourced from PubChem (CID 119227175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).