3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

C20H25FN4O6S — CID 18549827

IUPAC3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCOc1ccc(COc2nsc(NC(=O)NCCCN3CCOCC3)c2C(=O)O)c(F)c1
InChIInChI=1S/C20H25FN4O6S/c1-29-14-4-3-13(15(21)11-14)12-31-17-16(19(26)27)18(32-24-17)23-20(28)22-5-2-6-25-7-9-30-10-8-25/h3-4,11H,2,5-10,12H2,1H3,(H,26,27)(H2,22,23,28)
InChIKeyFRQHCACUNZCLHO-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.41
Rot. Bonds10

About 3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 18549827) has the molecular formula C20H25FN4O6S and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID18549827
Molecular FormulaC20H25FN4O6S
Molecular Weight468.51 g/mol
Exact Mass468.15
IUPAC Name3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCOc1ccc(COc2nsc(NC(=O)NCCCN3CCOCC3)c2C(=O)O)c(F)c1
InChIInChI=1S/C20H25FN4O6S/c1-29-14-4-3-13(15(21)11-14)12-31-17-16(19(26)27)18(32-24-17)23-20(28)22-5-2-6-25-7-9-30-10-8-25/h3-4,11H,2,5-10,12H2,1H3,(H,26,27)(H2,22,23,28)
InChIKeyFRQHCACUNZCLHO-UHFFFAOYSA-N
XLogP2.41
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54302571
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54230900
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2-fluoro-4-methoxyphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550491
3-[(4-bromo-2-fluorophenyl)methoxy]-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550029
3-[(5-chloro-2-fluoro-4-methylphenyl)methoxy]-5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550471
5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550509
3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550624
3-[(2-fluoro-4-methylphenyl)methoxy]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550555
3-[(3-fluoro-2,4-dimethylphenyl)methoxy]-5-(2-morpholin-4-ylethylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54266523
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[(5-hydroxy-6-morpholin-4-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550007
3-[(2,4-difluorophenyl)methoxy]-5-[6-(dimethylamino)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550146
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 54355050

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (CID 18549827) is 3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is COc1ccc(COc2nsc(NC(=O)NCCCN3CCOCC3)c2C(=O)O)c(F)c1.
What is the InChIKey of 3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is FRQHCACUNZCLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O6S/c1-29-14-4-3-13(15(21)11-14)12-31-17-16(19(26)27)18(32-24-17)23-20(28)22-5-2-6-25-7-9-30-10-8-25/h3-4,11H,2,5-10,12H2,1H3,(H,26,27)(H2,22,23,28).
What are the key properties of 3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 468.51 g/mol, XLogP of 2.41, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18549827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).