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

C18H19FN2O4S — CID 120542701

IUPAC4-[[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1csc(Cc2cccc(F)c2)n1
InChIInChI=1S/C18H19FN2O4S/c19-13-3-1-2-12(8-13)9-15-21-14(10-26-15)16(22)20-11-18(17(23)24)4-6-25-7-5-18/h1-3,8,10H,4-7,9,11H2,(H,20,22)(H,23,24)
InChIKeyNKRWPBDRXWSFKT-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.48
Rot. Bonds6

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

4-[[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542701) has the molecular formula C18H19FN2O4S and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120542701
Molecular FormulaC18H19FN2O4S
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name4-[[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1csc(Cc2cccc(F)c2)n1
InChIInChI=1S/C18H19FN2O4S/c19-13-3-1-2-12(8-13)9-15-21-14(10-26-15)16(22)20-11-18(17(23)24)4-6-25-7-5-18/h1-3,8,10H,4-7,9,11H2,(H,20,22)(H,23,24)
InChIKeyNKRWPBDRXWSFKT-UHFFFAOYSA-N
XLogP2.48
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 115438203
7-[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]heptanoic acid
CID 120524058
4-[[(2-amino-1,3-thiazole-4-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115439957
2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-thiazole-4-carboxamide
CID 110021501
2-[(3-fluorophenyl)methyl]-N-(1,3,3-trimethylcyclohexyl)-1,3-thiazole-4-carboxamide
CID 166343545
1-[[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113312244
2-[(3-fluorophenyl)methyl]-N-(5-hydroxypentan-2-yl)-1,3-thiazole-4-carboxamide
CID 110021509
4-[[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542359
2-[(3-fluorophenyl)methyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 99819984
2-[(3-fluorophenyl)methyl]-N-(3-hydroxy-4-methoxybutyl)-1,3-thiazole-4-carboxamide
CID 110021786
2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 110021543
2-[(3-fluorophenyl)methyl]-N-[(1-hydroxycyclopentyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 110021697

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid (CID 120542701) is 4-[[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)c1csc(Cc2cccc(F)c2)n1.
What is the InChIKey of 4-[[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is NKRWPBDRXWSFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4S/c19-13-3-1-2-12(8-13)9-15-21-14(10-26-15)16(22)20-11-18(17(23)24)4-6-25-7-5-18/h1-3,8,10H,4-7,9,11H2,(H,20,22)(H,23,24).
What are the key properties of 4-[[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).