5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid

C17H19F3N4O4S — CID 18550497

IUPAC5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
SMILESCc1cc(F)c(COc2nsc(NC(=O)NCCCCN)c2C(=O)O)c(F)c1F
InChIInChI=1S/C17H19F3N4O4S/c1-8-6-10(18)9(13(20)12(8)19)7-28-14-11(16(25)26)15(29-24-14)23-17(27)22-5-3-2-4-21/h6H,2-5,7,21H2,1H3,(H,25,26)(H2,22,23,27)
InChIKeyKTSNILRCXOTZAH-UHFFFAOYSA-N
MW432.42 g/mol
LogP3.01
Rot. Bonds9

About 5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid

5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid (PubChem CID 18550497) has the molecular formula C17H19F3N4O4S and a molecular weight of 432.42 g/mol. Its IUPAC name is 5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
PubChem CID18550497
Molecular FormulaC17H19F3N4O4S
Molecular Weight432.42 g/mol
Exact Mass432.11
IUPAC Name5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
SMILESCc1cc(F)c(COc2nsc(NC(=O)NCCCCN)c2C(=O)O)c(F)c1F
InChIInChI=1S/C17H19F3N4O4S/c1-8-6-10(18)9(13(20)12(8)19)7-28-14-11(16(25)26)15(29-24-14)23-17(27)22-5-3-2-4-21/h6H,2-5,7,21H2,1H3,(H,25,26)(H2,22,23,27)
InChIKeyKTSNILRCXOTZAH-UHFFFAOYSA-N
XLogP3.01
TPSA126.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[7-(dimethylamino)-6-hydroxyheptyl]carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550514
5-[[3-aminopropyl(methyl)carbamoyl]amino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550021
5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18549918
5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 10052189
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-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54347579
methyl 5-[4-(diethylamino)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate
CID 87099068
5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54476126
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-[4-(pyridin-4-ylamino)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550666
methyl 5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate
CID 87099042
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550930

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid (CID 18550497) is 5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid is Cc1cc(F)c(COc2nsc(NC(=O)NCCCCN)c2C(=O)O)c(F)c1F.
What is the InChIKey of 5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?
The InChIKey is KTSNILRCXOTZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O4S/c1-8-6-10(18)9(13(20)12(8)19)7-28-14-11(16(25)26)15(29-24-14)23-17(27)22-5-3-2-4-21/h6H,2-5,7,21H2,1H3,(H,25,26)(H2,22,23,27).
What are the key properties of 5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?
5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid has a molecular weight of 432.42 g/mol, XLogP of 3.01, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).