7-[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]heptanoic acid

C18H21FN2O3S — CID 120524058

IUPAC7-[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)c1csc(Cc2cccc(F)c2)n1
InChIInChI=1S/C18H21FN2O3S/c19-14-7-5-6-13(10-14)11-16-21-15(12-25-16)18(24)20-9-4-2-1-3-8-17(22)23/h5-7,10,12H,1-4,8-9,11H2,(H,20,24)(H,22,23)
InChIKeyFLYMTQHNFAUHPN-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.64
Rot. Bonds10

About 7-[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]heptanoic acid

7-[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]heptanoic acid (PubChem CID 120524058) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is 7-[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]heptanoic acid
PubChem CID120524058
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC Name7-[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)c1csc(Cc2cccc(F)c2)n1
InChIInChI=1S/C18H21FN2O3S/c19-14-7-5-6-13(10-14)11-16-21-15(12-25-16)18(24)20-9-4-2-1-3-8-17(22)23/h5-7,10,12H,1-4,8-9,11H2,(H,20,24)(H,22,23)
InChIKeyFLYMTQHNFAUHPN-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

6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 119220206
5-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119235215
5-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 120525274
2-[(3-fluorophenyl)methyl]-N-(3-hydroxy-4-methoxybutyl)-1,3-thiazole-4-carboxamide
CID 110021786
2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-thiazole-4-carboxamide
CID 110021501
2-[(3-fluorophenyl)methyl]-N-(5-hydroxypentan-2-yl)-1,3-thiazole-4-carboxamide
CID 110021509
N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide
CID 110465250
4-[[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542701
N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119405606
2-[(3-fluorophenyl)methyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 99819984
2-benzyl-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 110436454
7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid
CID 65199802

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]heptanoic acid?
The IUPAC name of 7-[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]heptanoic acid (CID 120524058) is 7-[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]heptanoic acid?
The canonical SMILES for 7-[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]heptanoic acid is O=C(O)CCCCCCNC(=O)c1csc(Cc2cccc(F)c2)n1.
What is the InChIKey of 7-[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]heptanoic acid?
The InChIKey is FLYMTQHNFAUHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c19-14-7-5-6-13(10-14)11-16-21-15(12-25-16)18(24)20-9-4-2-1-3-8-17(22)23/h5-7,10,12H,1-4,8-9,11H2,(H,20,24)(H,22,23).
What are the key properties of 7-[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]heptanoic acid?
7-[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]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-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]heptanoic acid is sourced from PubChem (CID 120524058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).