5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,4,6-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid

C18H16F3N5O4S — CID 18550852

IUPAC5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,4,6-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
SMILESO=C(NCCCn1ccnc1)Nc1snc(OCc2c(F)cc(F)cc2F)c1C(=O)O
InChIInChI=1S/C18H16F3N5O4S/c19-10-6-12(20)11(13(21)7-10)8-30-15-14(17(27)28)16(31-25-15)24-18(29)23-2-1-4-26-5-3-22-9-26/h3,5-7,9H,1-2,4,8H2,(H,27,28)(H2,23,24,29)
InChIKeyQQRTWOMDEJBLIT-UHFFFAOYSA-N
MW455.42 g/mol
LogP3.25
Rot. Bonds9

About 5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,4,6-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid

5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,4,6-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid (PubChem CID 18550852) has the molecular formula C18H16F3N5O4S and a molecular weight of 455.42 g/mol. Its IUPAC name is 5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,4,6-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,4,6-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
PubChem CID18550852
Molecular FormulaC18H16F3N5O4S
Molecular Weight455.42 g/mol
Exact Mass455.09
IUPAC Name5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,4,6-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
SMILESO=C(NCCCn1ccnc1)Nc1snc(OCc2c(F)cc(F)cc2F)c1C(=O)O
InChIInChI=1S/C18H16F3N5O4S/c19-10-6-12(20)11(13(21)7-10)8-30-15-14(17(27)28)16(31-25-15)24-18(29)23-2-1-4-26-5-3-22-9-26/h3,5-7,9H,1-2,4,8H2,(H,27,28)(H2,23,24,29)
InChIKeyQQRTWOMDEJBLIT-UHFFFAOYSA-N
XLogP3.25
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,5-difluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550353
5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54476126
3-[(4-chloro-2-fluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54323993
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549890
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(pyridin-4-ylamino)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550666
5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550497
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550930
5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550079
5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550509
5-[4-[bis(2-hydroxypropyl)amino]butylcarbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550129
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[[3-hydroxy-5-(4-methylpiperazin-1-yl)pentyl]carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550215
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[(5-hydroxy-6-morpholin-4-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550007

Frequently Asked Questions

What is the IUPAC name of 5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,4,6-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,4,6-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid (CID 18550852) is 5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,4,6-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,4,6-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,4,6-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid is O=C(NCCCn1ccnc1)Nc1snc(OCc2c(F)cc(F)cc2F)c1C(=O)O.
What is the InChIKey of 5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,4,6-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid?
The InChIKey is QQRTWOMDEJBLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O4S/c19-10-6-12(20)11(13(21)7-10)8-30-15-14(17(27)28)16(31-25-15)24-18(29)23-2-1-4-26-5-3-22-9-26/h3,5-7,9H,1-2,4,8H2,(H,27,28)(H2,23,24,29).
What are the key properties of 5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,4,6-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid?
5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,4,6-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid has a molecular weight of 455.42 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,4,6-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).